(3aS,6aR)-1-benzhydryl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

C18H17NO3 — CID 15812096

IUPAC(3aS,6aR)-1-benzhydryl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESO=C1OC[C@H]2CON(C(c3ccccc3)c3ccccc3)[C@@H]12
InChIInChI=1S/C18H17NO3/c20-18-17-15(11-21-18)12-22-19(17)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-17H,11-12H2/t15-,17+/m0/s1
InChIKeyMVLNQBRPLBQYEX-DOTOQJQBSA-N
MW295.34 g/mol
LogP2.56
Rot. Bonds3

About (3aS,6aR)-1-benzhydryl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

(3aS,6aR)-1-benzhydryl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (PubChem CID 15812096) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3aS,6aR)-1-benzhydryl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.

Molecular Properties

Compound Name(3aS,6aR)-1-benzhydryl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
PubChem CID15812096
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(3aS,6aR)-1-benzhydryl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESO=C1OC[C@H]2CON(C(c3ccccc3)c3ccccc3)[C@@H]12
InChIInChI=1S/C18H17NO3/c20-18-17-15(11-21-18)12-22-19(17)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-17H,11-12H2/t15-,17+/m0/s1
InChIKeyMVLNQBRPLBQYEX-DOTOQJQBSA-N
XLogP2.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-benzhydryl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The IUPAC name of (3aS,6aR)-1-benzhydryl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (CID 15812096) is (3aS,6aR)-1-benzhydryl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.
What is the SMILES notation for (3aS,6aR)-1-benzhydryl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The canonical SMILES for (3aS,6aR)-1-benzhydryl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is O=C1OC[C@H]2CON(C(c3ccccc3)c3ccccc3)[C@@H]12.
What is the InChIKey of (3aS,6aR)-1-benzhydryl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The InChIKey is MVLNQBRPLBQYEX-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H17NO3/c20-18-17-15(11-21-18)12-22-19(17)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-17H,11-12H2/t15-,17+/m0/s1.
What are the key properties of (3aS,6aR)-1-benzhydryl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
(3aS,6aR)-1-benzhydryl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one has a molecular weight of 295.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-benzhydryl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is sourced from PubChem (CID 15812096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).