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

C10H12O4 — CID 73030531

IUPACmethyl 2-methyl-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
SMILESCOC(=O)C1=C(C)OC2C(=O)CCC12
InChIInChI=1S/C10H12O4/c1-5-8(10(12)13-2)6-3-4-7(11)9(6)14-5/h6,9H,3-4H2,1-2H3
InChIKeyXSUNSTQDHWQXQY-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.81
Rot. Bonds1

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

methyl 2-methyl-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[b]furan-3-carboxylate (PubChem CID 73030531) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is methyl 2-methyl-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[b]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
PubChem CID73030531
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namemethyl 2-methyl-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
SMILESCOC(=O)C1=C(C)OC2C(=O)CCC12
InChIInChI=1S/C10H12O4/c1-5-8(10(12)13-2)6-3-4-7(11)9(6)14-5/h6,9H,3-4H2,1-2H3
InChIKeyXSUNSTQDHWQXQY-UHFFFAOYSA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[b]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[b]furan-3-carboxylate (CID 73030531) is methyl 2-methyl-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[b]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[b]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[b]furan-3-carboxylate is COC(=O)C1=C(C)OC2C(=O)CCC12.
What is the InChIKey of methyl 2-methyl-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[b]furan-3-carboxylate?
The InChIKey is XSUNSTQDHWQXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-5-8(10(12)13-2)6-3-4-7(11)9(6)14-5/h6,9H,3-4H2,1-2H3.
What are the key properties of methyl 2-methyl-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[b]furan-3-carboxylate?
methyl 2-methyl-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[b]furan-3-carboxylate has a molecular weight of 196.20 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[b]furan-3-carboxylate is sourced from PubChem (CID 73030531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).