2-benzyl-1-(1-hydroxy-2-methylpropyl)-4-methyl-4-phenylperoxysulfanyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C23H25NO6S — CID 20621363

IUPAC2-benzyl-1-(1-hydroxy-2-methylpropyl)-4-methyl-4-phenylperoxysulfanyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)C(O)C12C(=O)OC1C(C)(SOOc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C23H25NO6S/c1-15(2)18(25)23-19(28-21(23)27)22(3,31-30-29-17-12-8-5-9-13-17)20(26)24(23)14-16-10-6-4-7-11-16/h4-13,15,18-19,25H,14H2,1-3H3
InChIKeyPFNLEINXUFBBFD-UHFFFAOYSA-N
MW443.52 g/mol
LogP3.13
Rot. Bonds8

About 2-benzyl-1-(1-hydroxy-2-methylpropyl)-4-methyl-4-phenylperoxysulfanyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

2-benzyl-1-(1-hydroxy-2-methylpropyl)-4-methyl-4-phenylperoxysulfanyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 20621363) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is 2-benzyl-1-(1-hydroxy-2-methylpropyl)-4-methyl-4-phenylperoxysulfanyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name2-benzyl-1-(1-hydroxy-2-methylpropyl)-4-methyl-4-phenylperoxysulfanyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID20621363
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Name2-benzyl-1-(1-hydroxy-2-methylpropyl)-4-methyl-4-phenylperoxysulfanyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)C(O)C12C(=O)OC1C(C)(SOOc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C23H25NO6S/c1-15(2)18(25)23-19(28-21(23)27)22(3,31-30-29-17-12-8-5-9-13-17)20(26)24(23)14-16-10-6-4-7-11-16/h4-13,15,18-19,25H,14H2,1-3H3
InChIKeyPFNLEINXUFBBFD-UHFFFAOYSA-N
XLogP3.13
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-4-hydroxy-4,5-bis(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 4916828
(4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one
CID 122395053
(4S,5S)-1-benzyl-5-hydroxy-5-methyl-4-phenylmethoxypyrrolidin-2-one
CID 134918254
1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one
CID 134847338
(4R)-1-benzyl-4-hydroxy-3,3-dimethylpyrrolidine-2,5-dione
CID 100953267
(1R,4R,5S)-4-benzyl-1-[(1S)-1-hydroxy-2-methylpropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 10589506
(4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 10761399
(3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one
CID 102328805
1-benzyl-4-imino-5-methyl-5-propan-2-ylimidazolidin-2-one
CID 138390342
2-(1-benzyl-2-ethyl-5-methoxy-2-methyl-3H-indol-3-yl)-2-oxoacetamide;2-oxoacetamide
CID 158365635
(1R,5R)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-phenoxy-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 25024598
1-benzyl-6,6-dimethyl-3-propan-2-ylpiperazine-2,5-dione
CID 64873607

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(1-hydroxy-2-methylpropyl)-4-methyl-4-phenylperoxysulfanyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of 2-benzyl-1-(1-hydroxy-2-methylpropyl)-4-methyl-4-phenylperoxysulfanyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 20621363) is 2-benzyl-1-(1-hydroxy-2-methylpropyl)-4-methyl-4-phenylperoxysulfanyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for 2-benzyl-1-(1-hydroxy-2-methylpropyl)-4-methyl-4-phenylperoxysulfanyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for 2-benzyl-1-(1-hydroxy-2-methylpropyl)-4-methyl-4-phenylperoxysulfanyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC(C)C(O)C12C(=O)OC1C(C)(SOOc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-(1-hydroxy-2-methylpropyl)-4-methyl-4-phenylperoxysulfanyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is PFNLEINXUFBBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-15(2)18(25)23-19(28-21(23)27)22(3,31-30-29-17-12-8-5-9-13-17)20(26)24(23)14-16-10-6-4-7-11-16/h4-13,15,18-19,25H,14H2,1-3H3.
What are the key properties of 2-benzyl-1-(1-hydroxy-2-methylpropyl)-4-methyl-4-phenylperoxysulfanyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
2-benzyl-1-(1-hydroxy-2-methylpropyl)-4-methyl-4-phenylperoxysulfanyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 443.52 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(1-hydroxy-2-methylpropyl)-4-methyl-4-phenylperoxysulfanyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 20621363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).