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

C13H11Cl2NO4 — CID 11969893

IUPAC(3aS,6R,6aR)-3-(2,4-dichlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
SMILESCCO[C@@H]1OC(=O)[C@H]2C(c3ccc(Cl)cc3Cl)=NO[C@@H]12
InChIInChI=1S/C13H11Cl2NO4/c1-2-18-13-11-9(12(17)19-13)10(16-20-11)7-4-3-6(14)5-8(7)15/h3-5,9,11,13H,2H2,1H3/t9-,11+,13+/m0/s1
InChIKeyRVMRPABHUSNQIE-UFGOTCBOSA-N
MW316.14 g/mol
LogP2.63
Rot. Bonds3

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

(3aS,6R,6aR)-3-(2,4-dichlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one (PubChem CID 11969893) has the molecular formula C13H11Cl2NO4 and a molecular weight of 316.14 g/mol. Its IUPAC name is (3aS,6R,6aR)-3-(2,4-dichlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-3-(2,4-dichlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
PubChem CID11969893
Molecular FormulaC13H11Cl2NO4
Molecular Weight316.14 g/mol
Exact Mass315.01
IUPAC Name(3aS,6R,6aR)-3-(2,4-dichlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
SMILESCCO[C@@H]1OC(=O)[C@H]2C(c3ccc(Cl)cc3Cl)=NO[C@@H]12
InChIInChI=1S/C13H11Cl2NO4/c1-2-18-13-11-9(12(17)19-13)10(16-20-11)7-4-3-6(14)5-8(7)15/h3-5,9,11,13H,2H2,1H3/t9-,11+,13+/m0/s1
InChIKeyRVMRPABHUSNQIE-UFGOTCBOSA-N
XLogP2.63
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.63
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-(2,4-dichlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one?
The IUPAC name of (3aS,6R,6aR)-3-(2,4-dichlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one (CID 11969893) is (3aS,6R,6aR)-3-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one?
The canonical SMILES for (3aS,6R,6aR)-3-(2,4-dichlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one is CCO[C@@H]1OC(=O)[C@H]2C(c3ccc(Cl)cc3Cl)=NO[C@@H]12.
What is the InChIKey of (3aS,6R,6aR)-3-(2,4-dichlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one?
The InChIKey is RVMRPABHUSNQIE-UFGOTCBOSA-N. The full InChI is InChI=1S/C13H11Cl2NO4/c1-2-18-13-11-9(12(17)19-13)10(16-20-11)7-4-3-6(14)5-8(7)15/h3-5,9,11,13H,2H2,1H3/t9-,11+,13+/m0/s1.
What are the key properties of (3aS,6R,6aR)-3-(2,4-dichlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one?
(3aS,6R,6aR)-3-(2,4-dichlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one has a molecular weight of 316.14 g/mol, XLogP of 2.63, 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-(2,4-dichlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one is sourced from PubChem (CID 11969893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).