(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one

C10H16O — CID 10534861

IUPAC(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
SMILESCC1CC[C@@H]2C(=O)CCC[C@H]12
InChIInChI=1S/C10H16O/c1-7-5-6-9-8(7)3-2-4-10(9)11/h7-9H,2-6H2,1H3/t7?,8-,9+/m1/s1
InChIKeyIRCBNGIADAIKGQ-ASODMVGOSA-N
MW152.24 g/mol
LogP2.40
Rot. Bonds

About (3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one

(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one (PubChem CID 10534861) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one.

Molecular Properties

Compound Name(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
PubChem CID10534861
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
SMILESCC1CC[C@@H]2C(=O)CCC[C@H]12
InChIInChI=1S/C10H16O/c1-7-5-6-9-8(7)3-2-4-10(9)11/h7-9H,2-6H2,1H3/t7?,8-,9+/m1/s1
InChIKeyIRCBNGIADAIKGQ-ASODMVGOSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 14045037
(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481
1-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one
CID 163388924
16-methyltetracyclo[9.8.0.02,8.012,17]nonadecane-7,15-dione
CID 175059338
2-(3,4-dimethylcyclohexyl)cyclopentan-1-one
CID 64737860
8-acetyl-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
CID 4193505
(3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 59108062
(1R,5R,6R)-6-methylbicyclo[3.2.0]heptan-2-one
CID 129403940
(3aS,5aS,8aS,8bS)-1,2,3a,4,5,5a,7,8,8a,8b-decahydro-as-indacene-3,6-dione
CID 102156488
2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one
CID 101057630
(4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 100937087
(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 98159453

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The IUPAC name of (3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one (CID 10534861) is (3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one.
What is the SMILES notation for (3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The canonical SMILES for (3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one is CC1CC[C@@H]2C(=O)CCC[C@H]12.
What is the InChIKey of (3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The InChIKey is IRCBNGIADAIKGQ-ASODMVGOSA-N. The full InChI is InChI=1S/C10H16O/c1-7-5-6-9-8(7)3-2-4-10(9)11/h7-9H,2-6H2,1H3/t7?,8-,9+/m1/s1.
What are the key properties of (3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one has a molecular weight of 152.24 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one is sourced from PubChem (CID 10534861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).