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

C9H14O — CID 11073500

IUPAC(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
SMILESO=C1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C9H14O/c10-9-5-7-3-1-2-4-8(7)6-9/h7-8H,1-6H2/t7-,8+
InChIKeyHAMUKWWZXAKCAU-OCAPTIKFSA-N
MW138.21 g/mol
LogP2.16
Rot. Bonds

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

(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one (PubChem CID 11073500) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one.

Molecular Properties

Compound Name(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
PubChem CID11073500
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
SMILESO=C1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C9H14O/c10-9-5-7-3-1-2-4-8(7)6-9/h7-8H,1-6H2/t7-,8+
InChIKeyHAMUKWWZXAKCAU-OCAPTIKFSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
The IUPAC name of (3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one (CID 11073500) is (3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one.
What is the SMILES notation for (3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
The canonical SMILES for (3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one is O=C1C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of (3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
The InChIKey is HAMUKWWZXAKCAU-OCAPTIKFSA-N. The full InChI is InChI=1S/C9H14O/c10-9-5-7-3-1-2-4-8(7)6-9/h7-8H,1-6H2/t7-,8+.
What are the key properties of (3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one has a molecular weight of 138.21 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one is sourced from PubChem (CID 11073500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).