3a-(4,4-diphenylbutyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C24H26O2 — CID 23392409

IUPAC3a-(4,4-diphenylbutyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(CCCC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C24H26O2/c1-18-15-21-17-26-23(25)24(21,16-18)14-8-13-22(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,21-22H,1,8,13-17H2
InChIKeyCWCWKPRWLVHAGE-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.50
Rot. Bonds6

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

3a-(4,4-diphenylbutyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 23392409) has the molecular formula C24H26O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3a-(4,4-diphenylbutyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name3a-(4,4-diphenylbutyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID23392409
Molecular FormulaC24H26O2
Molecular Weight346.47 g/mol
Exact Mass346.19
IUPAC Name3a-(4,4-diphenylbutyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(CCCC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C24H26O2/c1-18-15-21-17-26-23(25)24(21,16-18)14-8-13-22(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,21-22H,1,8,13-17H2
InChIKeyCWCWKPRWLVHAGE-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.50
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

3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392438
N-(2-hydroxy-2-phenylethyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide
CID 23392528
4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid
CID 18416985
3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392400
[2-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-2-oxo-1-phenylethyl] acetate
CID 23392356
3a-[(2,4-dichlorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392381
2-chloro-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid
CID 23392297
3a-[(3-bromo-4-hydroxyphenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392399
3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392211
2-(2-hydroxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
CID 23392247
(3aS,6aS)-3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 59915100
3a-[[3-bromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 142038133

Frequently Asked Questions

What is the IUPAC name of 3a-(4,4-diphenylbutyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of 3a-(4,4-diphenylbutyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 23392409) is 3a-(4,4-diphenylbutyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for 3a-(4,4-diphenylbutyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for 3a-(4,4-diphenylbutyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1CC2COC(=O)C2(CCCC(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 3a-(4,4-diphenylbutyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is CWCWKPRWLVHAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2/c1-18-15-21-17-26-23(25)24(21,16-18)14-8-13-22(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,21-22H,1,8,13-17H2.
What are the key properties of 3a-(4,4-diphenylbutyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
3a-(4,4-diphenylbutyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 346.47 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(4,4-diphenylbutyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 23392409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).