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

C13H13NO4 — CID 11969889

IUPAC(3aS,6R,6aR)-6-ethoxy-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
SMILESCCO[C@@H]1OC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]12
InChIInChI=1S/C13H13NO4/c1-2-16-13-11-9(12(15)17-13)10(14-18-11)8-6-4-3-5-7-8/h3-7,9,11,13H,2H2,1H3/t9-,11+,13+/m0/s1
InChIKeyAUDXMGHAXRCOSO-UFGOTCBOSA-N
MW247.25 g/mol
LogP1.33
Rot. Bonds3

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

(3aS,6R,6aR)-6-ethoxy-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one (PubChem CID 11969889) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (3aS,6R,6aR)-6-ethoxy-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-6-ethoxy-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
PubChem CID11969889
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(3aS,6R,6aR)-6-ethoxy-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
SMILESCCO[C@@H]1OC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]12
InChIInChI=1S/C13H13NO4/c1-2-16-13-11-9(12(15)17-13)10(14-18-11)8-6-4-3-5-7-8/h3-7,9,11,13H,2H2,1H3/t9-,11+,13+/m0/s1
InChIKeyAUDXMGHAXRCOSO-UFGOTCBOSA-N
XLogP1.33
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-6-ethoxy-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one?
The IUPAC name of (3aS,6R,6aR)-6-ethoxy-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one (CID 11969889) is (3aS,6R,6aR)-6-ethoxy-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one.
What is the SMILES notation for (3aS,6R,6aR)-6-ethoxy-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one?
The canonical SMILES for (3aS,6R,6aR)-6-ethoxy-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one is CCO[C@@H]1OC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]12.
What is the InChIKey of (3aS,6R,6aR)-6-ethoxy-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one?
The InChIKey is AUDXMGHAXRCOSO-UFGOTCBOSA-N. The full InChI is InChI=1S/C13H13NO4/c1-2-16-13-11-9(12(15)17-13)10(14-18-11)8-6-4-3-5-7-8/h3-7,9,11,13H,2H2,1H3/t9-,11+,13+/m0/s1.
What are the key properties of (3aS,6R,6aR)-6-ethoxy-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one?
(3aS,6R,6aR)-6-ethoxy-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one has a molecular weight of 247.25 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-6-ethoxy-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one is sourced from PubChem (CID 11969889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).