ISDA: 9WGK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MBP

IUPAC Name: (3~{a}~{R},6~{a}~{S},9~{a}~{R},9~{b}~{S})-3,6,9-trimethylidene-3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydroazuleno[4,5-b]furan-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C=C1CC[C@@H]2C(=C)CC[C@@H]3C(=C)C(=O)O[C@@H]3[C@@H]12

InChI: InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13+,14+/m1/s1

InChI Key: NETSQGRTUNRXEO-MQYQWHSLSA-N

Physiochemical Descriptor:

Formula: C15 H18 O2

Molecular weight: 230.302

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{a}~{R},6~{a}~{S},9~{a}~{R},9~{b}~{S})-3,6,9-trimethylidene-3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydroazuleno[4,5-b]furan-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13+,14+/m1/s1
InChIKey	InChI	1.06	NETSQGRTUNRXEO-MQYQWHSLSA-N
SMILES_CANONICAL	CACTVS	3.385	C=C1CC[C@H]2[C@H](OC(=O)C2=C)[C@@H]3[C@@H]1CCC3=C
SMILES	CACTVS	3.385	C=C1CC[CH]2[CH](OC(=O)C2=C)[CH]3[CH]1CCC3=C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C=C1CC[C@H]2[C@@H]([C@@H]3[C@@H]1CCC3=C)OC(=O)C2=C
SMILES	OpenEye OEToolkits	2.0.7	C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C

Chemical Database Mapping

Database	Reference ID
PubChem	92295607
ZINC	ZINC000006361657