ISDA: 7I9D

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B6M

IUPAC Name: [(3S,3aS,6S,7aR)-6-(2-hydroxyphenyl)octahydro-1-benzofuran-3-yl]methanediol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc([C@H]2CC[C@H]3CCO[C@@H]3C2)cc1

InChI: InChI=1S/C14H18O/c1-2-4-11(5-3-1)13-7-6-12-8-9-15-14(12)10-13/h1-5,12-14H,6-10H2/t12-,13-,14+/m0/s1

InChI Key: HMACIZUHTBTETI-MELADBBJSA-N

Physiochemical Descriptor:

Formula: C15 H20 O4

Molecular weight: 264.317

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[(3S,3aS,6S,7aR)-6-(2-hydroxyphenyl)octahydro-1-benzofuran-3-yl]methanediol
OpenEye OEToolkits	3.1.0.0	[(3~{S},3~{a}~{S},6~{S},7~{a}~{R})-6-(2-hydroxyphenyl)-2,3,3~{a},4,5,6,7,7~{a}-octahydro-1-benzofuran-3-yl]methanediol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1ccccc1C1CCC2C(C1)OCC2C(O)O
InChI	InChI	1.06	InChI=1S/C15H20O4/c16-13-4-2-1-3-10(13)9-5-6-11-12(15(17)18)8-19-14(11)7-9/h1-4,9,11-12,14-18H,5-8H2/t9-,11-,12+,14+/m0/s1
InChIKey	InChI	1.06	FVPXDWRESNLZHC-PQFRYHKHSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(O)[C@@H]1CO[C@@H]2C[C@H](CC[C@@H]12)c3ccccc3O
SMILES	CACTVS	3.385	OC(O)[CH]1CO[CH]2C[CH](CC[CH]12)c3ccccc3O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)[C@H]2CC[C@@H]3[C@@H](C2)OC[C@H]3C(O)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)C2CCC3C(C2)OCC3C(O)O)O