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- ChemComp-TWN: (3S)-3-[(2S,3S,4R)-3,4-DIMETHYLTETRAHYDROFURAN-2-YL]BUTYL LAURATE -

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Basic information

EntryDatabase: PDB chemical components / ID: TWN
NameName: (3S)-3-[(2S,3S,4R)-3,4-dimethyltetrahydrofuran-2-yl]butyl laurate

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Chemical information

Composition
Formula: C22H42O3 / Number of atoms: 67 / Formula weight: 354.567 / Formal charge: 0
Others

2ivd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TWN / Model coordinates PDB-ID: 2IVD
History
Create componentJun 12, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(OCCC(C1OCC(C)C1C)C)CCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCC(=O)OCC[CH](C)[CH]1OC[CH](C)[CH]1C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC(=O)OCCC(C)C1C(C(CO1)C)C

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCC(=O)OCC[C@H](C)[C@@H]1OC[C@H](C)[C@@H]1C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC(=O)OCC[C@H](C)[C@H]1[C@H]([C@H](CO1)C)C

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InChI

InChI 1.03InChI=1S/C22H42O3/c1-5-6-7-8-9-10-11-12-13-14-21(23)24-16-15-18(2)22-20(4)19(3)17-25-22/h18-20,22H,5-17H2,1-4H3/t18-,19-,20-,22-/m0/s1

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InChIKey

InChI 1.03TWHGDIVTXKNMOZ-XWUOBKMESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S)-3-[(2S,3S,4R)-3,4-dimethyltetrahydrofuran-2-yl]butyl dodecanoate
OpenEye OEToolkits 1.5.0[(3S)-3-[(2S,3S,4R)-3,4-dimethyloxolan-2-yl]butyl] dodecanoate

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PDB entries

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