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

C16H17NO3 — CID 71663974

IUPAC(3aS,7aR)-4,6,7a-trimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione
SMILESCC1=C[C@@]2(C)OC(=O)N(c3ccccc3)[C@H]2C(C)C1=O
InChIInChI=1S/C16H17NO3/c1-10-9-16(3)14(11(2)13(10)18)17(15(19)20-16)12-7-5-4-6-8-12/h4-9,11,14H,1-3H3/t11?,14-,16+/m0/s1
InChIKeyCYIYSSXUCKUTLV-TWZNPMNKSA-N
MW271.32 g/mol
LogP2.94
Rot. Bonds1

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

(3aS,7aR)-4,6,7a-trimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione (PubChem CID 71663974) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (3aS,7aR)-4,6,7a-trimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione.

Molecular Properties

Compound Name(3aS,7aR)-4,6,7a-trimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione
PubChem CID71663974
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(3aS,7aR)-4,6,7a-trimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione
SMILESCC1=C[C@@]2(C)OC(=O)N(c3ccccc3)[C@H]2C(C)C1=O
InChIInChI=1S/C16H17NO3/c1-10-9-16(3)14(11(2)13(10)18)17(15(19)20-16)12-7-5-4-6-8-12/h4-9,11,14H,1-3H3/t11?,14-,16+/m0/s1
InChIKeyCYIYSSXUCKUTLV-TWZNPMNKSA-N
XLogP2.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,7aR)-4,6,7a-trimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione with MolForge

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Related Compounds

(3aS,7aR)-6,7a-dimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione
CID 71663800
(4S)-4-(2-hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one
CID 714178
5-methyl-4-methylidene-3-phenyl-5-prop-2-enyl-1,3-oxazolidin-2-one
CID 46210936
2,4,5-trimethyl-1,3-diphenyl-2H-imidazole
CID 126693775
3-methyl-4-phenyl-3H-1,2,4-triazol-5-one
CID 86255642
4-fluoro-3,3-dimethyl-1-phenylazetidin-2-one
CID 67692307
5-[(Z)-but-2-enyl]-5-methyl-4-methylidene-3-phenyl-1,3-oxazolidin-2-one
CID 46210942
4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile
CID 53375337
2,3-dimethyl-1-phenyl-2,3-dihydroquinolin-4-one;ethane
CID 91590341
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
3-methyl-2-phenyl-3H-isoindol-1-one
CID 77321991
4-hydroxy-5,5-dimethyl-3,4-diphenyl-1,3-oxazolidin-2-one
CID 12654053

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-4,6,7a-trimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione?
The IUPAC name of (3aS,7aR)-4,6,7a-trimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione (CID 71663974) is (3aS,7aR)-4,6,7a-trimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione.
What is the SMILES notation for (3aS,7aR)-4,6,7a-trimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione?
The canonical SMILES for (3aS,7aR)-4,6,7a-trimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione is CC1=C[C@@]2(C)OC(=O)N(c3ccccc3)[C@H]2C(C)C1=O.
What is the InChIKey of (3aS,7aR)-4,6,7a-trimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione?
The InChIKey is CYIYSSXUCKUTLV-TWZNPMNKSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10-9-16(3)14(11(2)13(10)18)17(15(19)20-16)12-7-5-4-6-8-12/h4-9,11,14H,1-3H3/t11?,14-,16+/m0/s1.
What are the key properties of (3aS,7aR)-4,6,7a-trimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione?
(3aS,7aR)-4,6,7a-trimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione has a molecular weight of 271.32 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-4,6,7a-trimethyl-3-phenyl-3a,4-dihydro-1,3-benzoxazole-2,5-dione is sourced from PubChem (CID 71663974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).