(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-(hydroxymethyl)-2-methylbutanoate

C13H18O5 — CID 59711464

IUPAC(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OC1C(=O)OC2C=CCC21
InChIInChI=1S/C13H18O5/c1-3-13(2,7-14)12(16)18-10-8-5-4-6-9(8)17-11(10)15/h4,6,8-10,14H,3,5,7H2,1-2H3
InChIKeyWTFOGKQRGCJQFF-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.81
Rot. Bonds4

About (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-(hydroxymethyl)-2-methylbutanoate

(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-(hydroxymethyl)-2-methylbutanoate (PubChem CID 59711464) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-(hydroxymethyl)-2-methylbutanoate.

Molecular Properties

Compound Name(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-(hydroxymethyl)-2-methylbutanoate
PubChem CID59711464
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OC1C(=O)OC2C=CCC21
InChIInChI=1S/C13H18O5/c1-3-13(2,7-14)12(16)18-10-8-5-4-6-9(8)17-11(10)15/h4,6,8-10,14H,3,5,7H2,1-2H3
InChIKeyWTFOGKQRGCJQFF-UHFFFAOYSA-N
XLogP0.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-(hydroxymethyl)-2-methylbutanoate?
The IUPAC name of (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-(hydroxymethyl)-2-methylbutanoate (CID 59711464) is (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-(hydroxymethyl)-2-methylbutanoate.
What is the SMILES notation for (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-(hydroxymethyl)-2-methylbutanoate?
The canonical SMILES for (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-(hydroxymethyl)-2-methylbutanoate is CCC(C)(CO)C(=O)OC1C(=O)OC2C=CCC21.
What is the InChIKey of (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-(hydroxymethyl)-2-methylbutanoate?
The InChIKey is WTFOGKQRGCJQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-13(2,7-14)12(16)18-10-8-5-4-6-9(8)17-11(10)15/h4,6,8-10,14H,3,5,7H2,1-2H3.
What are the key properties of (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-(hydroxymethyl)-2-methylbutanoate?
(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-(hydroxymethyl)-2-methylbutanoate has a molecular weight of 254.28 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-(hydroxymethyl)-2-methylbutanoate is sourced from PubChem (CID 59711464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).