propyl 3-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-carboxylate

C12H18O4 — CID 163785294

IUPACpropyl 3-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-carboxylate
SMILESCCCOC(=O)C1CCC2C(C)C(=O)OC12
InChIInChI=1S/C12H18O4/c1-3-6-15-12(14)9-5-4-8-7(2)11(13)16-10(8)9/h7-10H,3-6H2,1-2H3
InChIKeyMSADOWBARFHFQT-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.53
Rot. Bonds3

About propyl 3-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-carboxylate

propyl 3-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-carboxylate (PubChem CID 163785294) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is propyl 3-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-carboxylate.

Molecular Properties

Compound Namepropyl 3-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-carboxylate
PubChem CID163785294
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namepropyl 3-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-carboxylate
SMILESCCCOC(=O)C1CCC2C(C)C(=O)OC12
InChIInChI=1S/C12H18O4/c1-3-6-15-12(14)9-5-4-8-7(2)11(13)16-10(8)9/h7-10H,3-6H2,1-2H3
InChIKeyMSADOWBARFHFQT-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze propyl 3-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-carboxylate with MolForge

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Related Compounds

trans-propyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 93032108
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
CID 157438884
propyl 4-oxocyclohexane-1-carboxylate
CID 129121656
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate
CID 118084913
(3S,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 15923481
3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 14344498
(3aR,6S,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 11041108
(3R,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 22857116
(3R,3aR,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 68910969
propyl 2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate
CID 23033268
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622

Frequently Asked Questions

What is the IUPAC name of propyl 3-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-carboxylate?
The IUPAC name of propyl 3-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-carboxylate (CID 163785294) is propyl 3-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-carboxylate.
What is the SMILES notation for propyl 3-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-carboxylate?
The canonical SMILES for propyl 3-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-carboxylate is CCCOC(=O)C1CCC2C(C)C(=O)OC12.
What is the InChIKey of propyl 3-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-carboxylate?
The InChIKey is MSADOWBARFHFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-6-15-12(14)9-5-4-8-7(2)11(13)16-10(8)9/h7-10H,3-6H2,1-2H3.
What are the key properties of propyl 3-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-carboxylate?
propyl 3-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-carboxylate is sourced from PubChem (CID 163785294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).