(3aS,7aR)-6,7a-dimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione

C15H15NO3 — CID 71663800

IUPAC(3aS,7aR)-6,7a-dimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione
SMILESCC1=C[C@@]2(C)OC(=O)N(c3ccccc3)[C@H]2CC1=O
InChIInChI=1S/C15H15NO3/c1-10-9-15(2)13(8-12(10)17)16(14(18)19-15)11-6-4-3-5-7-11/h3-7,9,13H,8H2,1-2H3/t13-,15+/m0/s1
InChIKeyWABCMFVTOHXHAT-DZGCQCFKSA-N
MW257.29 g/mol
LogP2.69
Rot. Bonds1

About (3aS,7aR)-6,7a-dimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione

(3aS,7aR)-6,7a-dimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione (PubChem CID 71663800) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is (3aS,7aR)-6,7a-dimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione.

Molecular Properties

Compound Name(3aS,7aR)-6,7a-dimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione
PubChem CID71663800
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name(3aS,7aR)-6,7a-dimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione
SMILESCC1=C[C@@]2(C)OC(=O)N(c3ccccc3)[C@H]2CC1=O
InChIInChI=1S/C15H15NO3/c1-10-9-15(2)13(8-12(10)17)16(14(18)19-15)11-6-4-3-5-7-11/h3-7,9,13H,8H2,1-2H3/t13-,15+/m0/s1
InChIKeyWABCMFVTOHXHAT-DZGCQCFKSA-N
XLogP2.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-6,7a-dimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione?
The IUPAC name of (3aS,7aR)-6,7a-dimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione (CID 71663800) is (3aS,7aR)-6,7a-dimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione.
What is the SMILES notation for (3aS,7aR)-6,7a-dimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione?
The canonical SMILES for (3aS,7aR)-6,7a-dimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione is CC1=C[C@@]2(C)OC(=O)N(c3ccccc3)[C@H]2CC1=O.
What is the InChIKey of (3aS,7aR)-6,7a-dimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione?
The InChIKey is WABCMFVTOHXHAT-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10-9-15(2)13(8-12(10)17)16(14(18)19-15)11-6-4-3-5-7-11/h3-7,9,13H,8H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (3aS,7aR)-6,7a-dimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione?
(3aS,7aR)-6,7a-dimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione has a molecular weight of 257.29 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-6,7a-dimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione is sourced from PubChem (CID 71663800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).