ISDA: 29MD

A1J26
PGE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J26

IUPAC Name: P-Menthane-3,8-diol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCCCC1

InChI: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

InChI Key: XDTMQSROBMDMFD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H20 O2

Molecular weight: 172.265

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(1~{R},2~{S},5~{S})-5-methyl-2-(2-oxidanylpropan-2-yl)cyclohexan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+/m0/s1
InChIKey	InChI	1.06	LMXFTMYMHGYJEI-XHNCKOQMSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CC[C@@H]([C@H](O)C1)C(C)(C)O
SMILES	CACTVS	3.385	C[CH]1CC[CH]([CH](O)C1)C(C)(C)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1CC[C@@H]([C@@H](C1)O)C(C)(C)O
SMILES	OpenEye OEToolkits	2.0.7	CC1CCC(C(C1)O)C(C)(C)O

Chemical Database Mapping

Database	Reference ID
PubChem	22214620
ChEBI	48255
ZINC	ZINC000002556885
SureChEMBL	SCHEMBL14130644