(3aS,7aS)-1,3,3a,4,7,7a-hexahydroinden-2-one

C9H12O — CID 11029897

IUPAC(3aS,7aS)-1,3,3a,4,7,7a-hexahydroinden-2-one
SMILESO=C1C[C@@H]2CC=CC[C@H]2C1
InChIInChI=1S/C9H12O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-2,7-8H,3-6H2/t7-,8-/m0/s1
InChIKeyXTHWLHROZDWGOU-YUMQZZPRSA-N
MW136.19 g/mol
LogP1.93
Rot. Bonds

About (3aS,7aS)-1,3,3a,4,7,7a-hexahydroinden-2-one

(3aS,7aS)-1,3,3a,4,7,7a-hexahydroinden-2-one (PubChem CID 11029897) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (3aS,7aS)-1,3,3a,4,7,7a-hexahydroinden-2-one.

Molecular Properties

Compound Name(3aS,7aS)-1,3,3a,4,7,7a-hexahydroinden-2-one
PubChem CID11029897
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(3aS,7aS)-1,3,3a,4,7,7a-hexahydroinden-2-one
SMILESO=C1C[C@@H]2CC=CC[C@H]2C1
InChIInChI=1S/C9H12O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-2,7-8H,3-6H2/t7-,8-/m0/s1
InChIKeyXTHWLHROZDWGOU-YUMQZZPRSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.93
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

(4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one
CID 102053101
bicyclo[3.2.0]heptan-3-one
CID 12550422
4-propan-2-yl-1,3,3a,4,7,7a-hexahydroinden-2-one
CID 564529
(3aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
CID 139265840
(1R,5S)-bicyclo[3.2.0]hept-3-en-6-one
CID 10986171
bicyclo[3.2.0]heptane-3,6-dione
CID 141109024
(3aR,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 125041568
tricyclo[4.2.0.02,8]octan-4-one
CID 91058293
2-cyclopent-3-en-1-ylcyclopentan-1-one
CID 130031088
bis(1,4,4a,9,9a,10-hexahydroanthracene);bis(dichlororuthenium)
CID 11399852
(1S,5S,6R)-6-methylbicyclo[3.2.0]heptan-3-one
CID 89088579
bicyclo[3.3.1]non-6-en-3-one
CID 13113773

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1,3,3a,4,7,7a-hexahydroinden-2-one?
The IUPAC name of (3aS,7aS)-1,3,3a,4,7,7a-hexahydroinden-2-one (CID 11029897) is (3aS,7aS)-1,3,3a,4,7,7a-hexahydroinden-2-one.
What is the SMILES notation for (3aS,7aS)-1,3,3a,4,7,7a-hexahydroinden-2-one?
The canonical SMILES for (3aS,7aS)-1,3,3a,4,7,7a-hexahydroinden-2-one is O=C1C[C@@H]2CC=CC[C@H]2C1.
What is the InChIKey of (3aS,7aS)-1,3,3a,4,7,7a-hexahydroinden-2-one?
The InChIKey is XTHWLHROZDWGOU-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H12O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-2,7-8H,3-6H2/t7-,8-/m0/s1.
What are the key properties of (3aS,7aS)-1,3,3a,4,7,7a-hexahydroinden-2-one?
(3aS,7aS)-1,3,3a,4,7,7a-hexahydroinden-2-one has a molecular weight of 136.19 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1,3,3a,4,7,7a-hexahydroinden-2-one is sourced from PubChem (CID 11029897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).