ethyl 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoate

C18H20O4 — CID 23392491

IUPACethyl 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoate
SMILESC=C1CC2COC(=O)C2(Cc2ccc(C(=O)OCC)cc2)C1
InChIInChI=1S/C18H20O4/c1-3-21-16(19)14-6-4-13(5-7-14)10-18-9-12(2)8-15(18)11-22-17(18)20/h4-7,15H,2-3,8-11H2,1H3
InChIKeyNUILFRZIGXSLCT-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.92
Rot. Bonds4

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

ethyl 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoate (PubChem CID 23392491) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is ethyl 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoate
PubChem CID23392491
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Nameethyl 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoate
SMILESC=C1CC2COC(=O)C2(Cc2ccc(C(=O)OCC)cc2)C1
InChIInChI=1S/C18H20O4/c1-3-21-16(19)14-6-4-13(5-7-14)10-18-9-12(2)8-15(18)11-22-17(18)20/h4-7,15H,2-3,8-11H2,1H3
InChIKeyNUILFRZIGXSLCT-UHFFFAOYSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate
CID 23392492
4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-propan-2-ylbenzamide
CID 59915081
4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide
CID 23392352
N-(2-methylbutyl)-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzamide
CID 23392532
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
4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(3,3,3-trifluoropropyl)benzamide
CID 23392361
2-(3,5-dimethoxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
CID 23392254
1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 142037964
2-(4-hydroxy-3-methoxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
CID 23392280
3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 142038273
2-(2-chloro-4-fluorophenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
CID 23392243

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoate?
The IUPAC name of ethyl 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoate (CID 23392491) is ethyl 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoate?
The canonical SMILES for ethyl 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoate is C=C1CC2COC(=O)C2(Cc2ccc(C(=O)OCC)cc2)C1.
What is the InChIKey of ethyl 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoate?
The InChIKey is NUILFRZIGXSLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-3-21-16(19)14-6-4-13(5-7-14)10-18-9-12(2)8-15(18)11-22-17(18)20/h4-7,15H,2-3,8-11H2,1H3.
What are the key properties of ethyl 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoate?
ethyl 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoate has a molecular weight of 300.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoate is sourced from PubChem (CID 23392491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).