(1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one

C13H20O — CID 122210688

IUPAC(1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one
SMILESCC(C)C1=C[C@@H]2[C@H](C)CC[C@@H]2C(=O)C1
InChIInChI=1S/C13H20O/c1-8(2)10-6-12-9(3)4-5-11(12)13(14)7-10/h6,8-9,11-12H,4-5,7H2,1-3H3/t9-,11+,12-/m1/s1
InChIKeyQCGKUVQFKYIGAV-ADEWGFFLSA-N
MW192.30 g/mol
LogP3.20
Rot. Bonds1

About (1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one

(1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one (PubChem CID 122210688) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one.

Molecular Properties

Compound Name(1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one
PubChem CID122210688
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one
SMILESCC(C)C1=C[C@@H]2[C@H](C)CC[C@@H]2C(=O)C1
InChIInChI=1S/C13H20O/c1-8(2)10-6-12-9(3)4-5-11(12)13(14)7-10/h6,8-9,11-12H,4-5,7H2,1-3H3/t9-,11+,12-/m1/s1
InChIKeyQCGKUVQFKYIGAV-ADEWGFFLSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.20
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

(1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one
CID 12967769
(1R,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene
CID 163193328
(1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol
CID 24778006
1,4,6-trimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene
CID 164901566
[(1R,3aS,4S,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]-methylazanide
CID 163159156
(8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one
CID 11264442
[(1S,2S)-2-methylcyclobutyl]benzene
CID 5314354
(1S,6R)-6-methyl-3-propan-2-ylcyclohex-2-en-1-ol
CID 21116256
(3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 14045037
(3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione
CID 92976092
1,2-dimethylcyclobutane;2-methylpropane
CID 143728444
(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10534861

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one?
The IUPAC name of (1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one (CID 122210688) is (1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one.
What is the SMILES notation for (1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one?
The canonical SMILES for (1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one is CC(C)C1=C[C@@H]2[C@H](C)CC[C@@H]2C(=O)C1.
What is the InChIKey of (1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one?
The InChIKey is QCGKUVQFKYIGAV-ADEWGFFLSA-N. The full InChI is InChI=1S/C13H20O/c1-8(2)10-6-12-9(3)4-5-11(12)13(14)7-10/h6,8-9,11-12H,4-5,7H2,1-3H3/t9-,11+,12-/m1/s1.
What are the key properties of (1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one?
(1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one has a molecular weight of 192.30 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one is sourced from PubChem (CID 122210688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).