(3aS,6aS)-3-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole

C11H11NO2 — CID 10103966

IUPAC(3aS,6aS)-3-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole
SMILESc1ccc(C2=NO[C@@H]3COC[C@H]23)cc1
InChIInChI=1S/C11H11NO2/c1-2-4-8(5-3-1)11-9-6-13-7-10(9)14-12-11/h1-5,9-10H,6-7H2/t9-,10+/m0/s1
InChIKeyKTKOPTCKLXRUOS-VHSXEESVSA-N
MW189.21 g/mol
LogP1.44
Rot. Bonds1

About (3aS,6aS)-3-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole

(3aS,6aS)-3-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole (PubChem CID 10103966) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is (3aS,6aS)-3-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name(3aS,6aS)-3-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole
PubChem CID10103966
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name(3aS,6aS)-3-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole
SMILESc1ccc(C2=NO[C@@H]3COC[C@H]23)cc1
InChIInChI=1S/C11H11NO2/c1-2-4-8(5-3-1)11-9-6-13-7-10(9)14-12-11/h1-5,9-10H,6-7H2/t9-,10+/m0/s1
InChIKeyKTKOPTCKLXRUOS-VHSXEESVSA-N
XLogP1.44
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole?
The IUPAC name of (3aS,6aS)-3-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole (CID 10103966) is (3aS,6aS)-3-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole.
What is the SMILES notation for (3aS,6aS)-3-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole?
The canonical SMILES for (3aS,6aS)-3-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole is c1ccc(C2=NO[C@@H]3COC[C@H]23)cc1.
What is the InChIKey of (3aS,6aS)-3-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole?
The InChIKey is KTKOPTCKLXRUOS-VHSXEESVSA-N. The full InChI is InChI=1S/C11H11NO2/c1-2-4-8(5-3-1)11-9-6-13-7-10(9)14-12-11/h1-5,9-10H,6-7H2/t9-,10+/m0/s1.
What are the key properties of (3aS,6aS)-3-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole?
(3aS,6aS)-3-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole has a molecular weight of 189.21 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole is sourced from PubChem (CID 10103966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).