4-benzhydryloxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitrobutan-1-ol

C22H27NO6 — CID 10993079

IUPAC4-benzhydryloxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitrobutan-1-ol
SMILESCC1(C)OC[C@H](C(O)C(CCOC(c2ccccc2)c2ccccc2)[N+](=O)[O-])O1
InChIInChI=1S/C22H27NO6/c1-22(2)28-15-19(29-22)20(24)18(23(25)26)13-14-27-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-21,24H,13-15H2,1-2H3/t18?,19-,20?/m1/s1
InChIKeyYJAZFFNAKNYXIH-IOJLRTSASA-N
MW401.46 g/mol
LogP3.34
Rot. Bonds9

About 4-benzhydryloxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitrobutan-1-ol

4-benzhydryloxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitrobutan-1-ol (PubChem CID 10993079) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-benzhydryloxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitrobutan-1-ol.

Molecular Properties

Compound Name4-benzhydryloxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitrobutan-1-ol
PubChem CID10993079
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name4-benzhydryloxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitrobutan-1-ol
SMILESCC1(C)OC[C@H](C(O)C(CCOC(c2ccccc2)c2ccccc2)[N+](=O)[O-])O1
InChIInChI=1S/C22H27NO6/c1-22(2)28-15-19(29-22)20(24)18(23(25)26)13-14-27-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-21,24H,13-15H2,1-2H3/t18?,19-,20?/m1/s1
InChIKeyYJAZFFNAKNYXIH-IOJLRTSASA-N
XLogP3.34
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.34
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'}

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Launch Full Analysis

Related Compounds

ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
CID 59008167
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate
CID 10854423
(2R,3R)-3-benzhydryloxy-4-nitrobutane-1,2-diol;(4R)-4-[(1R)-1-benzhydryloxy-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 158333252
(1S,2S)-2-[[2-[[(1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]methyl]phenyl]methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 102376072
(1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol
CID 135013606
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
(1S)-3-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 10645786
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate
CID 11290277
[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate
CID 98528602
(2S,3S)-2-amino-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpropanamide
CID 134544727

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryloxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitrobutan-1-ol?
The IUPAC name of 4-benzhydryloxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitrobutan-1-ol (CID 10993079) is 4-benzhydryloxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitrobutan-1-ol.
What is the SMILES notation for 4-benzhydryloxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitrobutan-1-ol?
The canonical SMILES for 4-benzhydryloxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitrobutan-1-ol is CC1(C)OC[C@H](C(O)C(CCOC(c2ccccc2)c2ccccc2)[N+](=O)[O-])O1.
What is the InChIKey of 4-benzhydryloxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitrobutan-1-ol?
The InChIKey is YJAZFFNAKNYXIH-IOJLRTSASA-N. The full InChI is InChI=1S/C22H27NO6/c1-22(2)28-15-19(29-22)20(24)18(23(25)26)13-14-27-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-21,24H,13-15H2,1-2H3/t18?,19-,20?/m1/s1.
What are the key properties of 4-benzhydryloxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitrobutan-1-ol?
4-benzhydryloxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitrobutan-1-ol has a molecular weight of 401.46 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryloxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitrobutan-1-ol is sourced from PubChem (CID 10993079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).