[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone

C18H18N2O3 — CID 9101990

IUPAC[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone
SMILESC[C@@H]1C(c2ccccc2)=NO[C@@](C)(C(=O)c2ccccc2)N1O
InChIInChI=1S/C18H18N2O3/c1-13-16(14-9-5-3-6-10-14)19-23-18(2,20(13)22)17(21)15-11-7-4-8-12-15/h3-13,22H,1-2H3/t13-,18+/m1/s1
InChIKeySVLJSHIWPPNILW-ACJLOTCBSA-N
MW310.35 g/mol
LogP3.10
Rot. Bonds3

About [(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone

[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone (PubChem CID 9101990) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is [(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone
PubChem CID9101990
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone
SMILESC[C@@H]1C(c2ccccc2)=NO[C@@](C)(C(=O)c2ccccc2)N1O
InChIInChI=1S/C18H18N2O3/c1-13-16(14-9-5-3-6-10-14)19-23-18(2,20(13)22)17(21)15-11-7-4-8-12-15/h3-13,22H,1-2H3/t13-,18+/m1/s1
InChIKeySVLJSHIWPPNILW-ACJLOTCBSA-N
XLogP3.10
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone?
The IUPAC name of [(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone (CID 9101990) is [(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone.
What is the SMILES notation for [(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone?
The canonical SMILES for [(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone is C[C@@H]1C(c2ccccc2)=NO[C@@](C)(C(=O)c2ccccc2)N1O.
What is the InChIKey of [(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone?
The InChIKey is SVLJSHIWPPNILW-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-13-16(14-9-5-3-6-10-14)19-23-18(2,20(13)22)17(21)15-11-7-4-8-12-15/h3-13,22H,1-2H3/t13-,18+/m1/s1.
What are the key properties of [(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone?
[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone has a molecular weight of 310.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]-phenylmethanone is sourced from PubChem (CID 9101990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).