(3aS,6R,6aR)-3-(2-chlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one

C13H12ClNO4 — CID 11969892

IUPAC(3aS,6R,6aR)-3-(2-chlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
SMILESCCO[C@@H]1OC(=O)[C@H]2C(c3ccccc3Cl)=NO[C@@H]12
InChIInChI=1S/C13H12ClNO4/c1-2-17-13-11-9(12(16)18-13)10(15-19-11)7-5-3-4-6-8(7)14/h3-6,9,11,13H,2H2,1H3/t9-,11+,13+/m0/s1
InChIKeyIHJMWEDBCCXMCG-UFGOTCBOSA-N
MW281.69 g/mol
LogP1.98
Rot. Bonds3

About (3aS,6R,6aR)-3-(2-chlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one

(3aS,6R,6aR)-3-(2-chlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one (PubChem CID 11969892) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is (3aS,6R,6aR)-3-(2-chlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-3-(2-chlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
PubChem CID11969892
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Name(3aS,6R,6aR)-3-(2-chlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
SMILESCCO[C@@H]1OC(=O)[C@H]2C(c3ccccc3Cl)=NO[C@@H]12
InChIInChI=1S/C13H12ClNO4/c1-2-17-13-11-9(12(16)18-13)10(15-19-11)7-5-3-4-6-8(7)14/h3-6,9,11,13H,2H2,1H3/t9-,11+,13+/m0/s1
InChIKeyIHJMWEDBCCXMCG-UFGOTCBOSA-N
XLogP1.98
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-3-(2-chlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one?
The IUPAC name of (3aS,6R,6aR)-3-(2-chlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one (CID 11969892) is (3aS,6R,6aR)-3-(2-chlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one.
What is the SMILES notation for (3aS,6R,6aR)-3-(2-chlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one?
The canonical SMILES for (3aS,6R,6aR)-3-(2-chlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one is CCO[C@@H]1OC(=O)[C@H]2C(c3ccccc3Cl)=NO[C@@H]12.
What is the InChIKey of (3aS,6R,6aR)-3-(2-chlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one?
The InChIKey is IHJMWEDBCCXMCG-UFGOTCBOSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-2-17-13-11-9(12(16)18-13)10(15-19-11)7-5-3-4-6-8(7)14/h3-6,9,11,13H,2H2,1H3/t9-,11+,13+/m0/s1.
What are the key properties of (3aS,6R,6aR)-3-(2-chlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one?
(3aS,6R,6aR)-3-(2-chlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one has a molecular weight of 281.69 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-3-(2-chlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one is sourced from PubChem (CID 11969892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).