(3S,3aR,7aS)-3-(2-oxopropyl)-2,3,3a,6,7,7a-hexahydroinden-1-one

C12H16O2 — CID 135011242

IUPAC(3S,3aR,7aS)-3-(2-oxopropyl)-2,3,3a,6,7,7a-hexahydroinden-1-one
SMILESCC(=O)C[C@H]1CC(=O)[C@H]2CCC=C[C@@H]12
InChIInChI=1S/C12H16O2/c1-8(13)6-9-7-12(14)11-5-3-2-4-10(9)11/h2,4,9-11H,3,5-7H2,1H3/t9-,10-,11-/m0/s1
InChIKeyYQCVJKARKZQBKO-DCAQKATOSA-N
MW192.26 g/mol
LogP2.14
Rot. Bonds2

About (3S,3aR,7aS)-3-(2-oxopropyl)-2,3,3a,6,7,7a-hexahydroinden-1-one

(3S,3aR,7aS)-3-(2-oxopropyl)-2,3,3a,6,7,7a-hexahydroinden-1-one (PubChem CID 135011242) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3S,3aR,7aS)-3-(2-oxopropyl)-2,3,3a,6,7,7a-hexahydroinden-1-one.

Molecular Properties

Compound Name(3S,3aR,7aS)-3-(2-oxopropyl)-2,3,3a,6,7,7a-hexahydroinden-1-one
PubChem CID135011242
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3S,3aR,7aS)-3-(2-oxopropyl)-2,3,3a,6,7,7a-hexahydroinden-1-one
SMILESCC(=O)C[C@H]1CC(=O)[C@H]2CCC=C[C@@H]12
InChIInChI=1S/C12H16O2/c1-8(13)6-9-7-12(14)11-5-3-2-4-10(9)11/h2,4,9-11H,3,5-7H2,1H3/t9-,10-,11-/m0/s1
InChIKeyYQCVJKARKZQBKO-DCAQKATOSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-3-(2-oxopropyl)-2,3,3a,6,7,7a-hexahydroinden-1-one?
The IUPAC name of (3S,3aR,7aS)-3-(2-oxopropyl)-2,3,3a,6,7,7a-hexahydroinden-1-one (CID 135011242) is (3S,3aR,7aS)-3-(2-oxopropyl)-2,3,3a,6,7,7a-hexahydroinden-1-one.
What is the SMILES notation for (3S,3aR,7aS)-3-(2-oxopropyl)-2,3,3a,6,7,7a-hexahydroinden-1-one?
The canonical SMILES for (3S,3aR,7aS)-3-(2-oxopropyl)-2,3,3a,6,7,7a-hexahydroinden-1-one is CC(=O)C[C@H]1CC(=O)[C@H]2CCC=C[C@@H]12.
What is the InChIKey of (3S,3aR,7aS)-3-(2-oxopropyl)-2,3,3a,6,7,7a-hexahydroinden-1-one?
The InChIKey is YQCVJKARKZQBKO-DCAQKATOSA-N. The full InChI is InChI=1S/C12H16O2/c1-8(13)6-9-7-12(14)11-5-3-2-4-10(9)11/h2,4,9-11H,3,5-7H2,1H3/t9-,10-,11-/m0/s1.
What are the key properties of (3S,3aR,7aS)-3-(2-oxopropyl)-2,3,3a,6,7,7a-hexahydroinden-1-one?
(3S,3aR,7aS)-3-(2-oxopropyl)-2,3,3a,6,7,7a-hexahydroinden-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-3-(2-oxopropyl)-2,3,3a,6,7,7a-hexahydroinden-1-one is sourced from PubChem (CID 135011242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).