(3S,3aR)-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one

C12H18O — CID 10726011

IUPAC(3S,3aR)-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one
SMILESCC1=C2CC[C@H](C)[C@H]2CC(=O)CC1
InChIInChI=1S/C12H18O/c1-8-3-5-10(13)7-12-9(2)4-6-11(8)12/h9,12H,3-7H2,1-2H3/t9-,12+/m0/s1
InChIKeyZYOKWTFVIWCSCJ-JOYOIKCWSA-N
MW178.27 g/mol
LogP3.10
Rot. Bonds

About (3S,3aR)-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one

(3S,3aR)-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one (PubChem CID 10726011) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (3S,3aR)-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one.

Molecular Properties

Compound Name(3S,3aR)-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one
PubChem CID10726011
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(3S,3aR)-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one
SMILESCC1=C2CC[C@H](C)[C@H]2CC(=O)CC1
InChIInChI=1S/C12H18O/c1-8-3-5-10(13)7-12-9(2)4-6-11(8)12/h9,12H,3-7H2,1-2H3/t9-,12+/m0/s1
InChIKeyZYOKWTFVIWCSCJ-JOYOIKCWSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,3aZ,6R,9aS)-1,4,6,8,8-pentamethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene
CID 139591490
(3S)-3-methyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one
CID 134987630
3,4-dimethylcyclohexan-1-one;ethane
CID 142187716
2-[(3S,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-yl acetate
CID 91748904
4-methyl-3-(2-methyltetrazol-5-yl)cyclohexan-1-one
CID 165496636
(6S)-3,6-dimethyl-7-(2-methylprop-1-enyl)-2,4,5,6,7,7a-hexahydro-1H-indene
CID 91748721
3-[2-fluoro-3,5-dimethyl-6-(trifluoromethyl)phenyl]-4-methylcyclohexan-1-one
CID 146389675
3-(3-bromo-1-methylpyrazol-5-yl)-4-methylcyclohexan-1-one
CID 165497108
3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 163050318
(5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 11160719
ethane;3-methylcyclopentan-1-one
CID 142926670
3-[3,4-dimethyl-6-[methyl(methylphosphanyl)amino]-2-pyridinyl]-4-methylcyclohexan-1-one
CID 167291990

Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one?
The IUPAC name of (3S,3aR)-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one (CID 10726011) is (3S,3aR)-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one.
What is the SMILES notation for (3S,3aR)-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one?
The canonical SMILES for (3S,3aR)-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one is CC1=C2CC[C@H](C)[C@H]2CC(=O)CC1.
What is the InChIKey of (3S,3aR)-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one?
The InChIKey is ZYOKWTFVIWCSCJ-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H18O/c1-8-3-5-10(13)7-12-9(2)4-6-11(8)12/h9,12H,3-7H2,1-2H3/t9-,12+/m0/s1.
What are the key properties of (3S,3aR)-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one?
(3S,3aR)-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one has a molecular weight of 178.27 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one is sourced from PubChem (CID 10726011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).