(3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione

C10H10O3 — CID 131020230

IUPAC(3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione
SMILESCC(=O)C1=CC(=O)[C@@H]2CC(=O)C[C@H]12
InChIInChI=1S/C10H10O3/c1-5(11)7-4-10(13)9-3-6(12)2-8(7)9/h4,8-9H,2-3H2,1H3/t8-,9-/m1/s1
InChIKeyBMBFTZKMEDQGLG-RKDXNWHRSA-N
MW178.19 g/mol
LogP0.68
Rot. Bonds1

About (3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione

(3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione (PubChem CID 131020230) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is (3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione.

Molecular Properties

Compound Name(3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione
PubChem CID131020230
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name(3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione
SMILESCC(=O)C1=CC(=O)[C@@H]2CC(=O)C[C@H]12
InChIInChI=1S/C10H10O3/c1-5(11)7-4-10(13)9-3-6(12)2-8(7)9/h4,8-9H,2-3H2,1H3/t8-,9-/m1/s1
InChIKeyBMBFTZKMEDQGLG-RKDXNWHRSA-N
XLogP0.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,8aR)-4-acetyl-2,6,7-trimethyl-4a,5,8,8a-tetrahydroisoquinolin-1-one
CID 102303088
5-acetyl-4-methyl-3,4-dihydro-1H-pyridin-2-one
CID 2751318
1-[4-(bromomethyl)-6-methylcyclohexa-1,3-dien-1-yl]ethanone
CID 130445398
tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 101223448
2-acetyl-4-oxocyclopentane-1-carboxylic acid
CID 123330818
cyclopropanone;propan-2-one
CID 68522509
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-3a,4,6,6a-tetrahydropentalene-1,5-dione
CID 66954746
5-propanoylcyclohexane-1,3-dione
CID 159256323
1-(2-acetylcyclopenta-2,4-dien-1-yl)ethanone
CID 13152392
1-(3-ethylcyclobuten-1-yl)ethanone
CID 130027343
6-acetyl-3,5-dimethylcyclohex-2-en-1-one
CID 3613524
2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid
CID 175344849

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione?
The IUPAC name of (3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione (CID 131020230) is (3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione.
What is the SMILES notation for (3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione?
The canonical SMILES for (3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione is CC(=O)C1=CC(=O)[C@@H]2CC(=O)C[C@H]12.
What is the InChIKey of (3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione?
The InChIKey is BMBFTZKMEDQGLG-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H10O3/c1-5(11)7-4-10(13)9-3-6(12)2-8(7)9/h4,8-9H,2-3H2,1H3/t8-,9-/m1/s1.
What are the key properties of (3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione?
(3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione has a molecular weight of 178.19 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione is sourced from PubChem (CID 131020230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).