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

C22H22O4 — CID 23392492

IUPACethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate
SMILESC=C1CC2COC(=O)C2(Cc2ccc3cc(C(=O)OCC)ccc3c2)C1
InChIInChI=1S/C22H22O4/c1-3-25-20(23)18-7-6-16-9-15(4-5-17(16)10-18)12-22-11-14(2)8-19(22)13-26-21(22)24/h4-7,9-10,19H,2-3,8,11-13H2,1H3
InChIKeyMDBQHBVSFRLQEE-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.07
Rot. Bonds4

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

ethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate (PubChem CID 23392492) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is ethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate
PubChem CID23392492
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Nameethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate
SMILESC=C1CC2COC(=O)C2(Cc2ccc3cc(C(=O)OCC)ccc3c2)C1
InChIInChI=1S/C22H22O4/c1-3-25-20(23)18-7-6-16-9-15(4-5-17(16)10-18)12-22-11-14(2)8-19(22)13-26-21(22)24/h4-7,9-10,19H,2-3,8,11-13H2,1H3
InChIKeyMDBQHBVSFRLQEE-UHFFFAOYSA-N
XLogP4.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoate
CID 23392491
4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-propan-2-ylbenzamide
CID 59915081
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-(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
3a-[[3-bromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 142038133
(3aS,5S,6aS)-5-methyl-3a-(naphthalen-2-ylmethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
CID 70160856
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
ethyl 6-aminonaphthalene-2-carboxylate
CID 58111738
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016
ethyl 6-iodonaphthalene-2-carboxylate
CID 58151998

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate?
The IUPAC name of ethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate (CID 23392492) is ethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate?
The canonical SMILES for ethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate is C=C1CC2COC(=O)C2(Cc2ccc3cc(C(=O)OCC)ccc3c2)C1.
What is the InChIKey of ethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate?
The InChIKey is MDBQHBVSFRLQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-3-25-20(23)18-7-6-16-9-15(4-5-17(16)10-18)12-22-11-14(2)8-19(22)13-26-21(22)24/h4-7,9-10,19H,2-3,8,11-13H2,1H3.
What are the key properties of ethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate?
ethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate has a molecular weight of 350.41 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate is sourced from PubChem (CID 23392492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).