ISDA: 9L7R

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EI5

IUPAC Name: (3~{a}~{R},5~{a}~{S},9~{a}~{S},9~{b}~{R})-3~{a},6,6,9~{a}-tetramethyl-2,4,5,5~{a},7,8,9,9~{b}-octahydro-1~{H}-benzo[e][1]benzofuran

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CC[C@@H]2CCC3OCC[C@@H]3C2C1

InChI: InChI=1S/C12H20O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h9-12H,1-8H2/t9-,10+,11-,12-/m1/s1

InChI Key: LQWQULXTJGFMSB-WRWGMCAJSA-N

Physiochemical Descriptor:

Formula: C16 H28 O

Molecular weight: 236.393

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{a}~{R},5~{a}~{S},9~{a}~{S},9~{b}~{R})-3~{a},6,6,9~{a}-tetramethyl-2,4,5,5~{a},7,8,9,9~{b}-octahydro-1~{H}-benzo[e][1]benzofuran

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1
InChIKey	InChI	1.06	YPZUZOLGGMJZJO-LQKXBSAESA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]3(C)OCC[C@H]23
SMILES	CACTVS	3.385	CC1(C)CCC[C]2(C)[CH]1CC[C]3(C)OCC[CH]23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CCO3)C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCCC2(C1CCC3(C2CCO3)C)C)C

Chemical Database Mapping