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

C13H18O4 — CID 59711406

IUPAC[(3R,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC[C@@H]1C(=O)O[C@@H]2C=CC[C@H]12
InChIInChI=1S/C13H18O4/c1-3-8(2)12(14)16-7-10-9-5-4-6-11(9)17-13(10)15/h4,6,8-11H,3,5,7H2,1-2H3/t8?,9-,10+,11-/m1/s1
InChIKeySIPCSCBZVIQKHD-HUAZRZQGSA-N
MW238.28 g/mol
LogP1.69
Rot. Bonds4

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

[(3R,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]methyl 2-methylbutanoate (PubChem CID 59711406) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(3R,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]methyl 2-methylbutanoate.

Molecular Properties

Compound Name[(3R,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]methyl 2-methylbutanoate
PubChem CID59711406
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(3R,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC[C@@H]1C(=O)O[C@@H]2C=CC[C@H]12
InChIInChI=1S/C13H18O4/c1-3-8(2)12(14)16-7-10-9-5-4-6-11(9)17-13(10)15/h4,6,8-11H,3,5,7H2,1-2H3/t8?,9-,10+,11-/m1/s1
InChIKeySIPCSCBZVIQKHD-HUAZRZQGSA-N
XLogP1.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(3R,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]methyl 2-methylbutanoate?
The IUPAC name of [(3R,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]methyl 2-methylbutanoate (CID 59711406) is [(3R,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]methyl 2-methylbutanoate.
What is the SMILES notation for [(3R,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]methyl 2-methylbutanoate?
The canonical SMILES for [(3R,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]methyl 2-methylbutanoate is CCC(C)C(=O)OC[C@@H]1C(=O)O[C@@H]2C=CC[C@H]12.
What is the InChIKey of [(3R,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]methyl 2-methylbutanoate?
The InChIKey is SIPCSCBZVIQKHD-HUAZRZQGSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-8(2)12(14)16-7-10-9-5-4-6-11(9)17-13(10)15/h4,6,8-11H,3,5,7H2,1-2H3/t8?,9-,10+,11-/m1/s1.
What are the key properties of [(3R,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]methyl 2-methylbutanoate?
[(3R,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]methyl 2-methylbutanoate has a molecular weight of 238.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]methyl 2-methylbutanoate is sourced from PubChem (CID 59711406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).