methyl (2S,3aS,6aR)-6a-hydroxy-2-(4-methoxyphenyl)-3-methylidene-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate

C17H20O5 — CID 102097032

IUPACmethyl (2S,3aS,6aR)-6a-hydroxy-2-(4-methoxyphenyl)-3-methylidene-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
SMILESC=C1[C@H](c2ccc(OC)cc2)O[C@]2(O)CCC[C@]12C(=O)OC
InChIInChI=1S/C17H20O5/c1-11-14(12-5-7-13(20-2)8-6-12)22-17(19)10-4-9-16(11,17)15(18)21-3/h5-8,14,19H,1,4,9-10H2,2-3H3/t14-,16-,17-/m1/s1
InChIKeyRQYAUGKQACIAHA-DJIMGWMZSA-N
MW304.34 g/mol
LogP2.35
Rot. Bonds3

About methyl (2S,3aS,6aR)-6a-hydroxy-2-(4-methoxyphenyl)-3-methylidene-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate

methyl (2S,3aS,6aR)-6a-hydroxy-2-(4-methoxyphenyl)-3-methylidene-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate (PubChem CID 102097032) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is methyl (2S,3aS,6aR)-6a-hydroxy-2-(4-methoxyphenyl)-3-methylidene-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,6aR)-6a-hydroxy-2-(4-methoxyphenyl)-3-methylidene-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
PubChem CID102097032
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namemethyl (2S,3aS,6aR)-6a-hydroxy-2-(4-methoxyphenyl)-3-methylidene-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
SMILESC=C1[C@H](c2ccc(OC)cc2)O[C@]2(O)CCC[C@]12C(=O)OC
InChIInChI=1S/C17H20O5/c1-11-14(12-5-7-13(20-2)8-6-12)22-17(19)10-4-9-16(11,17)15(18)21-3/h5-8,14,19H,1,4,9-10H2,2-3H3/t14-,16-,17-/m1/s1
InChIKeyRQYAUGKQACIAHA-DJIMGWMZSA-N
XLogP2.35
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,3aS,6aR)-6a-hydroxy-2-(4-methoxyphenyl)-3-methylidene-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]cyclobutane-1-carboxylate
CID 134968785
methyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135068541
methyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate
CID 102264444
tetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate
CID 6554364
1-amino-4-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 22145272
cis-dimethyl (2R,3S)-2-formyl-3-(4-methoxyphenyl)cyclopropane-1,1-dicarboxylate
CID 101430337
dimethyl 1,3-bis(4-methoxyphenyl)-4,6-dihydrocyclopenta[c]furan-5,5-dicarboxylate
CID 132990625
ethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate
CID 102289583
N-(4-methoxyphenyl)spiro[2.3]hexane-2-carboxamide
CID 3967307
methyl 1-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 54890159
cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate
CID 10357603
methyl 4-(4-methoxyphenyl)-2-(methylaminomethyl)-1,3-dioxane-2-carboxylate
CID 164667311

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,6aR)-6a-hydroxy-2-(4-methoxyphenyl)-3-methylidene-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
The IUPAC name of methyl (2S,3aS,6aR)-6a-hydroxy-2-(4-methoxyphenyl)-3-methylidene-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate (CID 102097032) is methyl (2S,3aS,6aR)-6a-hydroxy-2-(4-methoxyphenyl)-3-methylidene-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate.
What is the SMILES notation for methyl (2S,3aS,6aR)-6a-hydroxy-2-(4-methoxyphenyl)-3-methylidene-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
The canonical SMILES for methyl (2S,3aS,6aR)-6a-hydroxy-2-(4-methoxyphenyl)-3-methylidene-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate is C=C1[C@H](c2ccc(OC)cc2)O[C@]2(O)CCC[C@]12C(=O)OC.
What is the InChIKey of methyl (2S,3aS,6aR)-6a-hydroxy-2-(4-methoxyphenyl)-3-methylidene-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
The InChIKey is RQYAUGKQACIAHA-DJIMGWMZSA-N. The full InChI is InChI=1S/C17H20O5/c1-11-14(12-5-7-13(20-2)8-6-12)22-17(19)10-4-9-16(11,17)15(18)21-3/h5-8,14,19H,1,4,9-10H2,2-3H3/t14-,16-,17-/m1/s1.
What are the key properties of methyl (2S,3aS,6aR)-6a-hydroxy-2-(4-methoxyphenyl)-3-methylidene-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
methyl (2S,3aS,6aR)-6a-hydroxy-2-(4-methoxyphenyl)-3-methylidene-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate has a molecular weight of 304.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,6aR)-6a-hydroxy-2-(4-methoxyphenyl)-3-methylidene-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate is sourced from PubChem (CID 102097032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).