3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C15H16O2 — CID 23392438

IUPAC3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2ccccc2)C1
InChIInChI=1S/C15H16O2/c1-11-7-13-10-17-14(16)15(13,8-11)9-12-5-3-2-4-6-12/h2-6,13H,1,7-10H2
InChIKeyKFGQMCYRZUJZFC-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.74
Rot. Bonds2

About 3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 23392438) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID23392438
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2ccccc2)C1
InChIInChI=1S/C15H16O2/c1-11-7-13-10-17-14(16)15(13,8-11)9-12-5-3-2-4-6-12/h2-6,13H,1,7-10H2
InChIKeyKFGQMCYRZUJZFC-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
3-Phenyloxolan-2-one
CID 23269
Benzeneacetic acid, alpha,alpha-dimethyl-, ethyl ester
CID 232036
Bay 367620
CID 9903757
1-Phenyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 11745119
Dihydro-4-phenylfuran-2(3H)-one
CID 70515
(3S,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan-2-one
CID 15449319
4-Phenyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 659404
4-Cyclohexene-1,2-dicarboxylic anhydride, 3-phenyl-
CID 98115
2,2,3-Trimethyl-4-phenylcyclopentanecarboxylic acid
CID 4529220
3-Benzyloxolan-2-one
CID 562758
Ethyl 3-phenylheptanoate
CID 3311341

Frequently Asked Questions

What is the IUPAC name of 3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of 3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 23392438) is 3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for 3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for 3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1CC2COC(=O)C2(Cc2ccccc2)C1.
What is the InChIKey of 3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is KFGQMCYRZUJZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-11-7-13-10-17-14(16)15(13,8-11)9-12-5-3-2-4-6-12/h2-6,13H,1,7-10H2.
What are the key properties of 3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 228.29 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 23392438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).