methyl 3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate

C9H10O4 — CID 580011

IUPACmethyl 3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate
SMILESCOC(=O)C1=CCC2C(=O)OCC12
InChIInChI=1S/C9H10O4/c1-12-8(10)5-2-3-6-7(5)4-13-9(6)11/h2,6-7H,3-4H2,1H3
InChIKeyWZOIHWCABWTGQY-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.28
Rot. Bonds1

About methyl 3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate

methyl 3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate (PubChem CID 580011) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is methyl 3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate
PubChem CID580011
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namemethyl 3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate
SMILESCOC(=O)C1=CCC2C(=O)OCC12
InChIInChI=1S/C9H10O4/c1-12-8(10)5-2-3-6-7(5)4-13-9(6)11/h2,6-7H,3-4H2,1H3
InChIKeyWZOIHWCABWTGQY-UHFFFAOYSA-N
XLogP0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Vibralactone S
CID 132566490
Vibralactone Z3
CID 146684363
Differolide
CID 196611
Diethyl cyclopent-2-ene-1,2-dicarboxylate
CID 10242278
Diethyl cyclopent-3-ene-1,3-dicarboxylate
CID 14936175
methyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate
CID 639166
triethyl (1R,2R)-cyclopent-3-ene-1,2,3-tricarboxylate
CID 10334056
triethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate
CID 25128428
Methyl 5-oxanorbornene-2-carboxylate
CID 22020023
(3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 24812687
3-O-ethyl 1-O-methyl cyclopent-3-ene-1,3-dicarboxylate
CID 10081438
Dimethyl cyclopent-3-ene-1,3-dicarboxylate
CID 10375117

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate?
The IUPAC name of methyl 3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate (CID 580011) is methyl 3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate.
What is the SMILES notation for methyl 3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate?
The canonical SMILES for methyl 3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate is COC(=O)C1=CCC2C(=O)OCC12.
What is the InChIKey of methyl 3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate?
The InChIKey is WZOIHWCABWTGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-12-8(10)5-2-3-6-7(5)4-13-9(6)11/h2,6-7H,3-4H2,1H3.
What are the key properties of methyl 3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate?
methyl 3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate has a molecular weight of 182.17 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate is sourced from PubChem (CID 580011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).