(5S,6R)-3-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one

C22H24N2O6 — CID 12013009

IUPAC(5S,6R)-3-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESC[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1C)[C@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O6/c1-13(19(25)16-9-10-17-18(11-16)29-12-28-17)21(26)24-22(27)30-20(14(2)23(24)3)15-7-5-4-6-8-15/h4-11,13-14,19-20,25H,12H2,1-3H3/t13-,14-,19-,20-/m0/s1
InChIKeyKJQBLTQWQCSHKD-FEBSWUBLSA-N
MW412.44 g/mol
LogP3.04
Rot. Bonds4

About (5S,6R)-3-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one

(5S,6R)-3-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one (PubChem CID 12013009) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is (5S,6R)-3-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one.

Molecular Properties

Compound Name(5S,6R)-3-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
PubChem CID12013009
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name(5S,6R)-3-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESC[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1C)[C@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O6/c1-13(19(25)16-9-10-17-18(11-16)29-12-28-17)21(26)24-22(27)30-20(14(2)23(24)3)15-7-5-4-6-8-15/h4-11,13-14,19-20,25H,12H2,1-3H3/t13-,14-,19-,20-/m0/s1
InChIKeyKJQBLTQWQCSHKD-FEBSWUBLSA-N
XLogP3.04
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoyl]-5-methyl-6-phenyl-4-propan-2-yl-1,3,4-oxadiazinan-2-one
CID 101337227
(5S,6S)-3-[(E)-but-2-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 10934644
(1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol
CID 134884593
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
(5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one
CID 11046023
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol
CID 134844140
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709
(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
(4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 139070120
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 160973628

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-3-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The IUPAC name of (5S,6R)-3-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one (CID 12013009) is (5S,6R)-3-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one.
What is the SMILES notation for (5S,6R)-3-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The canonical SMILES for (5S,6R)-3-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one is C[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1C)[C@H](O)c1ccc2c(c1)OCO2.
What is the InChIKey of (5S,6R)-3-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The InChIKey is KJQBLTQWQCSHKD-FEBSWUBLSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-13(19(25)16-9-10-17-18(11-16)29-12-28-17)21(26)24-22(27)30-20(14(2)23(24)3)15-7-5-4-6-8-15/h4-11,13-14,19-20,25H,12H2,1-3H3/t13-,14-,19-,20-/m0/s1.
What are the key properties of (5S,6R)-3-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
(5S,6R)-3-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one has a molecular weight of 412.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-3-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one is sourced from PubChem (CID 12013009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).