(5S)-7,8-dimethyl-2-oxaspiro[4.4]non-7-ene-1,9-dione

C10H12O3 — CID 134964949

IUPAC(5S)-7,8-dimethyl-2-oxaspiro[4.4]non-7-ene-1,9-dione
SMILESCC1=C(C)C(=O)[C@@]2(CCOC2=O)C1
InChIInChI=1S/C10H12O3/c1-6-5-10(8(11)7(6)2)3-4-13-9(10)12/h3-5H2,1-2H3/t10-/m1/s1
InChIKeyDCUIMDXMTXVIAI-SNVBAGLBSA-N
MW180.20 g/mol
LogP1.23
Rot. Bonds

About (5S)-7,8-dimethyl-2-oxaspiro[4.4]non-7-ene-1,9-dione

(5S)-7,8-dimethyl-2-oxaspiro[4.4]non-7-ene-1,9-dione (PubChem CID 134964949) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (5S)-7,8-dimethyl-2-oxaspiro[4.4]non-7-ene-1,9-dione.

Molecular Properties

Compound Name(5S)-7,8-dimethyl-2-oxaspiro[4.4]non-7-ene-1,9-dione
PubChem CID134964949
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(5S)-7,8-dimethyl-2-oxaspiro[4.4]non-7-ene-1,9-dione
SMILESCC1=C(C)C(=O)[C@@]2(CCOC2=O)C1
InChIInChI=1S/C10H12O3/c1-6-5-10(8(11)7(6)2)3-4-13-9(10)12/h3-5H2,1-2H3/t10-/m1/s1
InChIKeyDCUIMDXMTXVIAI-SNVBAGLBSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S)-7,8-dimethyl-2-oxaspiro[4.4]non-7-ene-1,9-dione with MolForge

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Related Compounds

7-Methyl-4-methylidene-2-oxaspiro[4.4]non-7-ene-1,9-dione
CID 10725999
8-Methyl-2-oxaspiro[4.4]non-7-ene-1,4-dione
CID 86054341
Ethyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate
CID 69169386
[(1R)-2,2,3,4-tetramethyl-5-oxocyclopent-3-en-1-yl]methyl acetate
CID 122595954
8-Methyl-2-oxaspiro[4.5]dec-7-ene-1,6-dione
CID 5252390
8-Methyl-4-methylidene-2-oxaspiro[4.4]non-7-ene-1,9-dione
CID 10749818
Ethyl 4-iodo-1,3-dimethyl-2-oxocyclopent-3-ene-1-carboxylate
CID 11833777
2-Oxaspiro[4.5]dec-7-ene-1,6-dione, 8-methyl-, (5S)-
CID 12038653
Ethyl 2,3,4-trimethyl-5-oxo-3-cyclopentene-1-carboxylate
CID 13492306
(2,3-Dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate
CID 14243116
3-Acetyl-3-(2-methylprop-2-enyl)oxolan-2-one
CID 14508129
(1,3,4-Trimethyl-2-oxocyclopent-3-en-1-yl)methyl acetate
CID 71324791

Frequently Asked Questions

What is the IUPAC name of (5S)-7,8-dimethyl-2-oxaspiro[4.4]non-7-ene-1,9-dione?
The IUPAC name of (5S)-7,8-dimethyl-2-oxaspiro[4.4]non-7-ene-1,9-dione (CID 134964949) is (5S)-7,8-dimethyl-2-oxaspiro[4.4]non-7-ene-1,9-dione.
What is the SMILES notation for (5S)-7,8-dimethyl-2-oxaspiro[4.4]non-7-ene-1,9-dione?
The canonical SMILES for (5S)-7,8-dimethyl-2-oxaspiro[4.4]non-7-ene-1,9-dione is CC1=C(C)C(=O)[C@@]2(CCOC2=O)C1.
What is the InChIKey of (5S)-7,8-dimethyl-2-oxaspiro[4.4]non-7-ene-1,9-dione?
The InChIKey is DCUIMDXMTXVIAI-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-5-10(8(11)7(6)2)3-4-13-9(10)12/h3-5H2,1-2H3/t10-/m1/s1.
What are the key properties of (5S)-7,8-dimethyl-2-oxaspiro[4.4]non-7-ene-1,9-dione?
(5S)-7,8-dimethyl-2-oxaspiro[4.4]non-7-ene-1,9-dione has a molecular weight of 180.20 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7,8-dimethyl-2-oxaspiro[4.4]non-7-ene-1,9-dione is sourced from PubChem (CID 134964949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).