(3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one

C8H10O2 — CID 11159357

IUPAC(3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@H]2CC=C[C@H]21
InChIInChI=1S/C8H10O2/c1-5-6-3-2-4-7(6)10-8(5)9/h2-3,5-7H,4H2,1H3/t5-,6-,7-/m0/s1
InChIKeyCOZYOPMCEUEVPF-ACZMJKKPSA-N
MW138.17 g/mol
LogP1.12
Rot. Bonds

About (3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one

(3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 11159357) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID11159357
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name(3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@H]2CC=C[C@H]21
InChIInChI=1S/C8H10O2/c1-5-6-3-2-4-7(6)10-8(5)9/h2-3,5-7H,4H2,1H3/t5-,6-,7-/m0/s1
InChIKeyCOZYOPMCEUEVPF-ACZMJKKPSA-N
XLogP1.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

(7R)-7-methylbicyclo[3.2.0]hept-2-en-6-one
CID 142417985
(1R,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid
CID 130921475
(1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid
CID 131142747
(3aS,6aR)-3,3a,6,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one
CID 101213262
(3S,3aR,7aS)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 92860709
methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 14043053
(4aS,8aR)-4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,3-dione
CID 102399169
(1R,4R,5S,6R,7S,8S,10R,12R,13S,14R)-5,7,13-trihydroxy-4,6,8,10,12-pentamethyl-2-oxabicyclo[12.4.0]octadec-15-ene-3,11-dione
CID 59923976
(3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 101160107
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
(1S,4aS,4bS,8S,8aS,9aS)-1,8-dimethyl-1,4,4a,4b,5,8,8a,9a-octahydrofluoren-9-one
CID 10910958
(1R,3aR,6aS)-1-(hydroxymethyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one
CID 101403884

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one (CID 11159357) is (3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one is C[C@@H]1C(=O)O[C@H]2CC=C[C@H]21.
What is the InChIKey of (3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is COZYOPMCEUEVPF-ACZMJKKPSA-N. The full InChI is InChI=1S/C8H10O2/c1-5-6-3-2-4-7(6)10-8(5)9/h2-3,5-7H,4H2,1H3/t5-,6-,7-/m0/s1.
What are the key properties of (3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one?
(3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 138.17 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 11159357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).