ISDA: 9ZO1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C3S

IUPAC Name: (3S,4S)-4-[(S)-(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1OC[C@@H](Cc2ccc3c(c2)OCO3)[C@@H]1Cc1ccccc1

InChI: InChI=1S/C19H18O4/c20-19-16(9-13-4-2-1-3-5-13)15(11-21-19)8-14-6-7-17-18(10-14)23-12-22-17/h1-7,10,15-16H,8-9,11-12H2/t15-,16+/m1/s1

InChI Key: WDUXXSGIDJMTQX-CVEARBPZSA-N

Physiochemical Descriptor:

Formula: C22 H24 O8

Molecular weight: 416.421

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 11

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3S,4S)-4-[(S)-(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
OpenEye OEToolkits	3.1.0.0	(3~{S},4~{S})-4-[(~{S})-1,3-benzodioxol-5-yl(oxidanyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC(C1COC(=O)C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1
InChI	InChI	1.06	InChI=1S/C22H24O8/c1-25-18-7-12(8-19(26-2)21(18)27-3)6-14-15(10-28-22(14)24)20(23)13-4-5-16-17(9-13)30-11-29-16/h4-5,7-9,14-15,20,23H,6,10-11H2,1-3H3/t14-,15+,20+/m0/s1
InChIKey	InChI	1.06	VJZSYTJVILGESJ-BXTJHSDWSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(C[C@H]2[C@@H](COC2=O)[C@H](O)c3ccc4OCOc4c3)cc(OC)c1OC
SMILES	CACTVS	3.385	COc1cc(C[CH]2[CH](COC2=O)[CH](O)c3ccc4OCOc4c3)cc(OC)c1OC
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1cc(cc(c1OC)OC)C[C@H]2[C@@H](COC2=O)[C@@H](c3ccc4c(c3)OCO4)O
SMILES	OpenEye OEToolkits	3.1.0.0	COc1cc(cc(c1OC)OC)CC2C(COC2=O)C(c3ccc4c(c3)OCO4)O

Chemical Database Mapping

Database	Reference ID
PubChem	92156560
ZINC	ZINC000001668924