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

C12H20O — CID 10607477

IUPAC(3R,3aS,7aS)-3-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
SMILESCC(C)[C@H]1CC[C@@H]2CCCC(=O)[C@@H]21
InChIInChI=1S/C12H20O/c1-8(2)10-7-6-9-4-3-5-11(13)12(9)10/h8-10,12H,3-7H2,1-2H3/t9-,10+,12-/m0/s1
InChIKeyFEJDYGJUGZEBOB-UMNHJUIQSA-N
MW180.29 g/mol
LogP3.04
Rot. Bonds1

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

(3R,3aS,7aS)-3-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one (PubChem CID 10607477) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (3R,3aS,7aS)-3-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one.

Molecular Properties

Compound Name(3R,3aS,7aS)-3-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
PubChem CID10607477
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(3R,3aS,7aS)-3-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
SMILESCC(C)[C@H]1CC[C@@H]2CCCC(=O)[C@@H]21
InChIInChI=1S/C12H20O/c1-8(2)10-7-6-9-4-3-5-11(13)12(9)10/h8-10,12H,3-7H2,1-2H3/t9-,10+,12-/m0/s1
InChIKeyFEJDYGJUGZEBOB-UMNHJUIQSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3R,3aS,7aS)-3-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one with MolForge

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Related Compounds

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CID 100937087
(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 98159453
cis-(2S,3R)-3-methyl-2-propan-2-ylcyclohexan-1-one
CID 126671040
(3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 59108062
(5aR,9aR)-2-propan-2-yloxy-4,5,5a,6,7,8,9a,9b-octahydro-2H-benzo[g][1]benzofuran-9-one
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2-(1-bromoethyl)cyclopentan-1-one
CID 174906368
(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 87492074
2-propan-2-ylcycloheptadecane-1,3-dione
CID 173164440
(1S,6R)-bicyclo[4.1.0]heptan-2-one
CID 10920468
3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one
CID 130029702
2-(2-methylpropylsulfanyl)cyclopentan-1-one
CID 43412809

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aS)-3-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The IUPAC name of (3R,3aS,7aS)-3-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one (CID 10607477) is (3R,3aS,7aS)-3-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one.
What is the SMILES notation for (3R,3aS,7aS)-3-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The canonical SMILES for (3R,3aS,7aS)-3-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one is CC(C)[C@H]1CC[C@@H]2CCCC(=O)[C@@H]21.
What is the InChIKey of (3R,3aS,7aS)-3-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The InChIKey is FEJDYGJUGZEBOB-UMNHJUIQSA-N. The full InChI is InChI=1S/C12H20O/c1-8(2)10-7-6-9-4-3-5-11(13)12(9)10/h8-10,12H,3-7H2,1-2H3/t9-,10+,12-/m0/s1.
What are the key properties of (3R,3aS,7aS)-3-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
(3R,3aS,7aS)-3-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one has a molecular weight of 180.29 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aS)-3-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one is sourced from PubChem (CID 10607477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).