ISDA: 9WPE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EX6

IUPAC Name: (4~{a}~{S},7~{S},7~{a}~{R})-4,7-dimethyl-5,6,7,7~{a}-tetrahydro-4~{a}~{H}-cyclopenta[c]pyran-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1OC=C[C@H]2CCC[C@@H]12

InChI: InChI=1S/C8H10O2/c9-8-7-3-1-2-6(7)4-5-10-8/h4-7H,1-3H2/t6-,7-/m1/s1

InChI Key: IKJLVUAIOHQJEI-RNFRBKRXSA-N

Physiochemical Descriptor:

Formula: C10 H14 O2

Molecular weight: 166.217

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(4~{a}~{S},7~{S},7~{a}~{R})-4,7-dimethyl-5,6,7,7~{a}-tetrahydro-4~{a}~{H}-cyclopenta[c]pyran-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1
InChIKey	InChI	1.06	ZDKZHVNKFOXMND-NBEYISGCSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C
SMILES	CACTVS	3.385	C[CH]1CC[CH]2[CH]1C(=O)OC=C2C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C
SMILES	OpenEye OEToolkits	2.0.7	CC1CCC2C1C(=O)OC=C2C