(3aR,4R,7aS)-4-acetyl-1,2,3,3a,4,7a-hexahydroinden-5-one

C11H14O2 — CID 138965004

IUPAC(3aR,4R,7aS)-4-acetyl-1,2,3,3a,4,7a-hexahydroinden-5-one
SMILESCC(=O)[C@@H]1C(=O)C=C[C@@H]2CCC[C@@H]12
InChIInChI=1S/C11H14O2/c1-7(12)11-9-4-2-3-8(9)5-6-10(11)13/h5-6,8-9,11H,2-4H2,1H3/t8-,9+,11-/m0/s1
InChIKeyWUSBSMQUTFWTJH-NGZCFLSTSA-N
MW178.23 g/mol
LogP1.75
Rot. Bonds1

About (3aR,4R,7aS)-4-acetyl-1,2,3,3a,4,7a-hexahydroinden-5-one

(3aR,4R,7aS)-4-acetyl-1,2,3,3a,4,7a-hexahydroinden-5-one (PubChem CID 138965004) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-acetyl-1,2,3,3a,4,7a-hexahydroinden-5-one.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-acetyl-1,2,3,3a,4,7a-hexahydroinden-5-one
PubChem CID138965004
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(3aR,4R,7aS)-4-acetyl-1,2,3,3a,4,7a-hexahydroinden-5-one
SMILESCC(=O)[C@@H]1C(=O)C=C[C@@H]2CCC[C@@H]12
InChIInChI=1S/C11H14O2/c1-7(12)11-9-4-2-3-8(9)5-6-10(11)13/h5-6,8-9,11H,2-4H2,1H3/t8-,9+,11-/m0/s1
InChIKeyWUSBSMQUTFWTJH-NGZCFLSTSA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3aR,4R,7aS)-4-acetyl-1,2,3,3a,4,7a-hexahydroinden-5-one with MolForge

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Related Compounds

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Npc246622
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2-Cyclohexen-1-one, 4-(1,5-dimethyl-4-hexenyl)-
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Acorenone B
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CID 548815
2-Cyclopentylcyclohexa-2,5-diene-1,4-dione
CID 57303200
endo-3a,4,7,7a-Tetrahydro-4,7-methanoinden-1-one
CID 138530
4-Isopropyl-2-cyclohexen-1-one, (R)-(-)-
CID 642520
(1S,4S,5R)-1-methyl-4-propan-2-ylspiro[4.5]dec-9-en-8-one
CID 101415359

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-acetyl-1,2,3,3a,4,7a-hexahydroinden-5-one?
The IUPAC name of (3aR,4R,7aS)-4-acetyl-1,2,3,3a,4,7a-hexahydroinden-5-one (CID 138965004) is (3aR,4R,7aS)-4-acetyl-1,2,3,3a,4,7a-hexahydroinden-5-one.
What is the SMILES notation for (3aR,4R,7aS)-4-acetyl-1,2,3,3a,4,7a-hexahydroinden-5-one?
The canonical SMILES for (3aR,4R,7aS)-4-acetyl-1,2,3,3a,4,7a-hexahydroinden-5-one is CC(=O)[C@@H]1C(=O)C=C[C@@H]2CCC[C@@H]12.
What is the InChIKey of (3aR,4R,7aS)-4-acetyl-1,2,3,3a,4,7a-hexahydroinden-5-one?
The InChIKey is WUSBSMQUTFWTJH-NGZCFLSTSA-N. The full InChI is InChI=1S/C11H14O2/c1-7(12)11-9-4-2-3-8(9)5-6-10(11)13/h5-6,8-9,11H,2-4H2,1H3/t8-,9+,11-/m0/s1.
What are the key properties of (3aR,4R,7aS)-4-acetyl-1,2,3,3a,4,7a-hexahydroinden-5-one?
(3aR,4R,7aS)-4-acetyl-1,2,3,3a,4,7a-hexahydroinden-5-one has a molecular weight of 178.23 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-acetyl-1,2,3,3a,4,7a-hexahydroinden-5-one is sourced from PubChem (CID 138965004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).