ISDA: 9N27

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BVK

IUPAC Name: (2~5~S)-2~3~,2~3~,2~5~-trimethyl-2~3~,2~4~,2~5~,2~6~-tetrahydro-2~2~H-[1~1~,2~1~:2~1~,3~1~-terphenyl]-1~4~,3~4~-diol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C2(c3ccccc3)CCCCC2)cc1

InChI: InChI=1S/C18H20/c1-4-10-16(11-5-1)18(14-8-3-9-15-18)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2

InChI Key: WLHJCCUFRCTNRZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H26 O2

Molecular weight: 310.430

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2~5~S)-2~3~,2~3~,2~5~-trimethyl-2~3~,2~4~,2~5~,2~6~-tetrahydro-2~2~H-[1~1~,2~1~:2~1~,3~1~-terphenyl]-1~4~,3~4~-diol
OpenEye OEToolkits	3.1.0.0	4-[(5~{S})-1-(4-hydroxyphenyl)-3,3,5-trimethyl-cyclohexyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC1(C)CC(C)CC(C1)(c1ccc(O)cc1)c1ccc(O)cc1
InChI	InChI	1.06	InChI=1S/C21H26O2/c1-15-12-20(2,3)14-21(13-15,16-4-8-18(22)9-5-16)17-6-10-19(23)11-7-17/h4-11,15,22-23H,12-14H2,1-3H3/t15-/m0/s1
InChIKey	InChI	1.06	UMPGNGRIGSEMTC-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CC(C)(C)CC(C1)(c2ccc(O)cc2)c3ccc(O)cc3
SMILES	CACTVS	3.385	C[CH]1CC(C)(C)CC(C1)(c2ccc(O)cc2)c3ccc(O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1CC(CC(C1)(c2ccc(cc2)O)c3ccc(cc3)O)(C)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CC(CC(C1)(c2ccc(cc2)O)c3ccc(cc3)O)(C)C

Chemical Database Mapping