methyl (3aS,6aS)-2-(2-methoxy-2-oxoethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate

C12H14O5 — CID 134900121

IUPACmethyl (3aS,6aS)-2-(2-methoxy-2-oxoethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)[C@@H]2CC=C[C@@H]2O1
InChIInChI=1S/C12H14O5/c1-15-10(13)6-9-11(12(14)16-2)7-4-3-5-8(7)17-9/h3,5,7-8H,4,6H2,1-2H3/t7-,8+/m1/s1
InChIKeyNSZZYMFUYCTRKT-SFYZADRCSA-N
MW238.24 g/mol
LogP0.95
Rot. Bonds3

About methyl (3aS,6aS)-2-(2-methoxy-2-oxoethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate

methyl (3aS,6aS)-2-(2-methoxy-2-oxoethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate (PubChem CID 134900121) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl (3aS,6aS)-2-(2-methoxy-2-oxoethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-2-(2-methoxy-2-oxoethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
PubChem CID134900121
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl (3aS,6aS)-2-(2-methoxy-2-oxoethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)[C@@H]2CC=C[C@@H]2O1
InChIInChI=1S/C12H14O5/c1-15-10(13)6-9-11(12(14)16-2)7-4-3-5-8(7)17-9/h3,5,7-8H,4,6H2,1-2H3/t7-,8+/m1/s1
InChIKeyNSZZYMFUYCTRKT-SFYZADRCSA-N
XLogP0.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3aS,6aS)-2-(2-methoxy-2-oxoethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Dimethyl 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 14493680
Methyl 2-ethenyl-5-(2-methoxy-2-oxoethyl)-2,3-dihydrofuran-4-carboxylate
CID 14956101
3-Furancarboxylic acid, 5-ethenyl-4,5-dihydro-2-methyl-, methyl ester
CID 11829832
Ethyl 5-ethenyl-2-methyl-4,5-dihydrofuran-3-carboxylate
CID 12573427
2-Ethoxycarbonyl-3-methylene-7-oxa-5-norbornene
CID 14813811
methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 10060747
methyl (3aS,6aS)-5-(2-methoxy-2-oxoethyl)-3a,6a-dihydrofuro[3,2-b]furan-6-carboxylate
CID 101395708
methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
CID 102120158
Methyl 5-but-3-enyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate
CID 102157244
methyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
CID 102157245
methyl (3R,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
CID 102187502
(1S,9S)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one
CID 102526054

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-2-(2-methoxy-2-oxoethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The IUPAC name of methyl (3aS,6aS)-2-(2-methoxy-2-oxoethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate (CID 134900121) is methyl (3aS,6aS)-2-(2-methoxy-2-oxoethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-2-(2-methoxy-2-oxoethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-2-(2-methoxy-2-oxoethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate is COC(=O)CC1=C(C(=O)OC)[C@@H]2CC=C[C@@H]2O1.
What is the InChIKey of methyl (3aS,6aS)-2-(2-methoxy-2-oxoethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The InChIKey is NSZZYMFUYCTRKT-SFYZADRCSA-N. The full InChI is InChI=1S/C12H14O5/c1-15-10(13)6-9-11(12(14)16-2)7-4-3-5-8(7)17-9/h3,5,7-8H,4,6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of methyl (3aS,6aS)-2-(2-methoxy-2-oxoethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
methyl (3aS,6aS)-2-(2-methoxy-2-oxoethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-2-(2-methoxy-2-oxoethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate is sourced from PubChem (CID 134900121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).