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Summary Geometry Related PDB entries

T3O

Summary

Name:	4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
Formula:	C17 H22 O2
Formal charge:	0
Formula weight:	258.355 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Oc1ccc(cc1)C3OC(C2CC=C(C3C2)C)(C)C
SMILES_CANONICAL	CACTVS	3.341	CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C)C)c3ccc(O)cc3
SMILES	CACTVS	3.341	CC1=CC[CH]2C[CH]1[CH](OC2(C)C)c3ccc(O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C)C)c3ccc(cc3)O
SMILES	OpenEye OEToolkits	1.5.0	CC1=CCC2CC1C(OC2(C)C)c3ccc(cc3)O
InChI	InChI	1.03	InChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m0/s1
InChIKey	InChI	1.03	BBZPJHFECDCNGT-BPUTZDHNSA-N

222415

PDB entries from 2024-07-10

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