(3R)-3-acetyl-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]oxolan-2-one

C14H16O4 — CID 100982900

IUPAC(3R)-3-acetyl-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]oxolan-2-one
SMILESCC(=O)[C@H]1CC(C/C(C)=C/c2ccco2)OC1=O
InChIInChI=1S/C14H16O4/c1-9(6-11-4-3-5-17-11)7-12-8-13(10(2)15)14(16)18-12/h3-6,12-13H,7-8H2,1-2H3/b9-6+/t12?,13-/m1/s1
InChIKeyPWCRVQNJRYMBFN-CVSWWKNNSA-N
MW248.28 g/mol
LogP2.59
Rot. Bonds4

About (3R)-3-acetyl-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]oxolan-2-one

(3R)-3-acetyl-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]oxolan-2-one (PubChem CID 100982900) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (3R)-3-acetyl-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-acetyl-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]oxolan-2-one
PubChem CID100982900
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(3R)-3-acetyl-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]oxolan-2-one
SMILESCC(=O)[C@H]1CC(C/C(C)=C/c2ccco2)OC1=O
InChIInChI=1S/C14H16O4/c1-9(6-11-4-3-5-17-11)7-12-8-13(10(2)15)14(16)18-12/h3-6,12-13H,7-8H2,1-2H3/b9-6+/t12?,13-/m1/s1
InChIKeyPWCRVQNJRYMBFN-CVSWWKNNSA-N
XLogP2.59
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetyl-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]oxolan-2-one?
The IUPAC name of (3R)-3-acetyl-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]oxolan-2-one (CID 100982900) is (3R)-3-acetyl-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-acetyl-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]oxolan-2-one?
The canonical SMILES for (3R)-3-acetyl-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]oxolan-2-one is CC(=O)[C@H]1CC(C/C(C)=C/c2ccco2)OC1=O.
What is the InChIKey of (3R)-3-acetyl-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]oxolan-2-one?
The InChIKey is PWCRVQNJRYMBFN-CVSWWKNNSA-N. The full InChI is InChI=1S/C14H16O4/c1-9(6-11-4-3-5-17-11)7-12-8-13(10(2)15)14(16)18-12/h3-6,12-13H,7-8H2,1-2H3/b9-6+/t12?,13-/m1/s1.
What are the key properties of (3R)-3-acetyl-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]oxolan-2-one?
(3R)-3-acetyl-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]oxolan-2-one has a molecular weight of 248.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetyl-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]oxolan-2-one is sourced from PubChem (CID 100982900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).