methyl (3aS,6aS)-6a-benzyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate

C17H20O3 — CID 135012106

IUPACmethyl (3aS,6aS)-6a-benzyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
SMILESCOC(=O)[C@@]12C=C(C)O[C@]1(Cc1ccccc1)CCC2
InChIInChI=1S/C17H20O3/c1-13-11-16(15(18)19-2)9-6-10-17(16,20-13)12-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12H2,1-2H3/t16-,17+/m1/s1
InChIKeyAMBCQWGCSKJSGM-SJORKVTESA-N
MW272.34 g/mol
LogP3.25
Rot. Bonds3

About methyl (3aS,6aS)-6a-benzyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate

methyl (3aS,6aS)-6a-benzyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate (PubChem CID 135012106) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl (3aS,6aS)-6a-benzyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-6a-benzyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
PubChem CID135012106
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Namemethyl (3aS,6aS)-6a-benzyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
SMILESCOC(=O)[C@@]12C=C(C)O[C@]1(Cc1ccccc1)CCC2
InChIInChI=1S/C17H20O3/c1-13-11-16(15(18)19-2)9-6-10-17(16,20-13)12-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12H2,1-2H3/t16-,17+/m1/s1
InChIKeyAMBCQWGCSKJSGM-SJORKVTESA-N
XLogP3.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3aS,6aS)-6a-benzyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate with MolForge

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Related Compounds

Malonic acid, phenylpropyl-, diethyl ester
CID 140620
Methyl 3-benzyl-2,2-dimethyl-5-oxooxolane-3-carboxylate
CID 49837732
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CID 44152800
Tert-butyl 1-benzyl-2-oxocyclopentane-1-carboxylate
CID 9970579
Cyclopentanecarboxylic acid, 2-oxo-1-phenyl-, ethyl ester
CID 10752037
ethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate
CID 162418843
1,3-Diethyl 2-phenyl-2-(prop-2-en-1-yl)propanedioate
CID 10683862
Ethyl 3-ethoxy-2-[2-(4-fluorophenyl)propan-2-yl]but-3-enoate
CID 89263487
Methyl 4-fluoro-2-methoxy-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylate
CID 142035575
trans-methyl (1R,5S)-1-acetyl-2-methylidene-5-phenylcyclopentane-1-carboxylate
CID 11043442
tert-butyl (1R)-1-benzyl-2-oxocyclopentane-1-carboxylate
CID 11129503
Methyl 2-oxo-1-(1-phenyl-2-propenyl)cyclopentanecarboxylate
CID 12815445

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-6a-benzyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
The IUPAC name of methyl (3aS,6aS)-6a-benzyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate (CID 135012106) is methyl (3aS,6aS)-6a-benzyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-6a-benzyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-6a-benzyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate is COC(=O)[C@@]12C=C(C)O[C@]1(Cc1ccccc1)CCC2.
What is the InChIKey of methyl (3aS,6aS)-6a-benzyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
The InChIKey is AMBCQWGCSKJSGM-SJORKVTESA-N. The full InChI is InChI=1S/C17H20O3/c1-13-11-16(15(18)19-2)9-6-10-17(16,20-13)12-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of methyl (3aS,6aS)-6a-benzyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
methyl (3aS,6aS)-6a-benzyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-6a-benzyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate is sourced from PubChem (CID 135012106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).