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Summary Geometry Related PDB entries

UIN

Summary

Name:	5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE
Formula:	C20 H24 O3
Formal charge:	0
Formula weight:	312.403 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]pyran-2-one
OpenEye OEToolkits	1.5.0	4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,8,9,10-hexahydrocycloocta[e]pyran-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1OC3=C(C(O)=C1C(c2ccccc2)CC)CCCCCC3
SMILES_CANONICAL	CACTVS	3.341	CC[C@@H](c1ccccc1)C2=C(O)C3=C(CCCCCC3)OC2=O
SMILES	CACTVS	3.341	CC[CH](c1ccccc1)C2=C(O)C3=C(CCCCCC3)OC2=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC[C@@H](c1ccccc1)C2=C(C3=C(CCCCCC3)OC2=O)O
SMILES	OpenEye OEToolkits	1.5.0	CCC(c1ccccc1)C2=C(C3=C(CCCCCC3)OC2=O)O
InChI	InChI	1.03	InChI=1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3/t15-/m0/s1
InChIKey	InChI	1.03	UXCLJNSXDNCIIT-HNNXBMFYSA-N

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