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Summary Geometry Related PDB entries

458

Summary

Name:	4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
Formula:	C16 H20 O3
Formal charge:	0
Formula weight:	260.328 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
OpenEye OEToolkits	1.5.0	4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Oc1ccc(cc1)C2OCC3(CC=C(C2C3)C)CO
SMILES_CANONICAL	CACTVS	3.341	CC1=CC[C@]2(CO)CO[C@@H]([C@H]1C2)c3ccc(O)cc3
SMILES	CACTVS	3.341	CC1=CC[C]2(CO)CO[CH]([CH]1C2)c3ccc(O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC1=CC[C@]2(C[C@@H]1[C@H](OC2)c3ccc(cc3)O)CO
SMILES	OpenEye OEToolkits	1.5.0	CC1=CCC2(CC1C(OC2)c3ccc(cc3)O)CO
InChI	InChI	1.03	InChI=1S/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3/t14-,15+,16-/m0/s1
InChIKey	InChI	1.03	XXIFNRNIQJKFLP-XHSDSOJGSA-N

223532

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