[(4S)-5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl]-(2-nitrophenyl)methanol

C18H20NO6P — CID 102180508

IUPAC[(4S)-5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl]-(2-nitrophenyl)methanol
SMILESCC1(C)CO[P+]([O-])(C(O)c2ccccc2[N+](=O)[O-])O[C@H]1c1ccccc1
InChIInChI=1S/C18H20NO6P/c1-18(2)12-24-26(23,25-16(18)13-8-4-3-5-9-13)17(20)14-10-6-7-11-15(14)19(21)22/h3-11,16-17,20H,12H2,1-2H3/t16-,17?,26?/m0/s1
InChIKeyMGGPVIJVFKEHGQ-VZMMAYBGSA-N
MW377.33 g/mol
LogP3.52
Rot. Bonds4

About [(4S)-5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl]-(2-nitrophenyl)methanol

[(4S)-5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl]-(2-nitrophenyl)methanol (PubChem CID 102180508) has the molecular formula C18H20NO6P and a molecular weight of 377.33 g/mol. Its IUPAC name is [(4S)-5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl]-(2-nitrophenyl)methanol.

Molecular Properties

Compound Name[(4S)-5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl]-(2-nitrophenyl)methanol
PubChem CID102180508
Molecular FormulaC18H20NO6P
Molecular Weight377.33 g/mol
Exact Mass377.10
IUPAC Name[(4S)-5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl]-(2-nitrophenyl)methanol
SMILESCC1(C)CO[P+]([O-])(C(O)c2ccccc2[N+](=O)[O-])O[C@H]1c1ccccc1
InChIInChI=1S/C18H20NO6P/c1-18(2)12-24-26(23,25-16(18)13-8-4-3-5-9-13)17(20)14-10-6-7-11-15(14)19(21)22/h3-11,16-17,20H,12H2,1-2H3/t16-,17?,26?/m0/s1
InChIKeyMGGPVIJVFKEHGQ-VZMMAYBGSA-N
XLogP3.52
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2-nitrophenyl)-(oxiran-2-yl)methanol
CID 91127425
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)thiourea
CID 102228703
(R)-cyclopentyl-(2-nitrophenyl)methanol
CID 125472167
2-(2-nitrophenyl)propanedioic acid
CID 18413218
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one
CID 101219469
2,2,2-trichloro-1-(2-nitrophenyl)ethanol
CID 11207975
diphenylphosphanyl-(2-nitrophenyl)methanol
CID 91174471
2-[cyclohexyl(methyl)amino]-2-(2-nitrophenyl)acetic acid
CID 84749144
(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
CID 97170538
(1R)-2,2-dimethyl-1-(2-nitrophenyl)propan-1-amine
CID 131529509

Frequently Asked Questions

What is the IUPAC name of [(4S)-5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl]-(2-nitrophenyl)methanol?
The IUPAC name of [(4S)-5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl]-(2-nitrophenyl)methanol (CID 102180508) is [(4S)-5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl]-(2-nitrophenyl)methanol.
What is the SMILES notation for [(4S)-5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl]-(2-nitrophenyl)methanol?
The canonical SMILES for [(4S)-5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl]-(2-nitrophenyl)methanol is CC1(C)CO[P+]([O-])(C(O)c2ccccc2[N+](=O)[O-])O[C@H]1c1ccccc1.
What is the InChIKey of [(4S)-5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl]-(2-nitrophenyl)methanol?
The InChIKey is MGGPVIJVFKEHGQ-VZMMAYBGSA-N. The full InChI is InChI=1S/C18H20NO6P/c1-18(2)12-24-26(23,25-16(18)13-8-4-3-5-9-13)17(20)14-10-6-7-11-15(14)19(21)22/h3-11,16-17,20H,12H2,1-2H3/t16-,17?,26?/m0/s1.
What are the key properties of [(4S)-5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl]-(2-nitrophenyl)methanol?
[(4S)-5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl]-(2-nitrophenyl)methanol has a molecular weight of 377.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl]-(2-nitrophenyl)methanol is sourced from PubChem (CID 102180508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).