[3-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 2,2-dimethylpropanoate

C20H24O4 — CID 23392316

IUPAC[3-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 2,2-dimethylpropanoate
SMILESC=C1CC2COC(=O)C2(Cc2cccc(OC(=O)C(C)(C)C)c2)C1
InChIInChI=1S/C20H24O4/c1-13-8-15-12-23-18(22)20(15,10-13)11-14-6-5-7-16(9-14)24-17(21)19(2,3)4/h5-7,9,15H,1,8,10-12H2,2-4H3
InChIKeyXKTBTWLBVHAYBW-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.69
Rot. Bonds3

About [3-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 2,2-dimethylpropanoate

[3-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 23392316) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is [3-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 2,2-dimethylpropanoate
PubChem CID23392316
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name[3-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 2,2-dimethylpropanoate
SMILESC=C1CC2COC(=O)C2(Cc2cccc(OC(=O)C(C)(C)C)c2)C1
InChIInChI=1S/C20H24O4/c1-13-8-15-12-23-18(22)20(15,10-13)11-14-6-5-7-16(9-14)24-17(21)19(2,3)4/h5-7,9,15H,1,8,10-12H2,2-4H3
InChIKeyXKTBTWLBVHAYBW-UHFFFAOYSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392211
3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392400
3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392438
2,2-dimethyl-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]propanamide
CID 23392245
ethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate
CID 23392492
4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid
CID 18416985
2-(3,5-dimethoxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
CID 23392254
2-chloro-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid
CID 23392297
3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 142038273
[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate
CID 142038288
tert-butyl N-[1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 142038077
4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide
CID 23392352

Frequently Asked Questions

What is the IUPAC name of [3-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 2,2-dimethylpropanoate (CID 23392316) is [3-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 2,2-dimethylpropanoate is C=C1CC2COC(=O)C2(Cc2cccc(OC(=O)C(C)(C)C)c2)C1.
What is the InChIKey of [3-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is XKTBTWLBVHAYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-13-8-15-12-23-18(22)20(15,10-13)11-14-6-5-7-16(9-14)24-17(21)19(2,3)4/h5-7,9,15H,1,8,10-12H2,2-4H3.
What are the key properties of [3-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 2,2-dimethylpropanoate?
[3-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 328.41 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 23392316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).