methyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate

C31H35NO9 — CID 101422422

IUPACmethyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
SMILESCOC(=O)[C@H](O)C[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C31H35NO9/c1-37-31(34)25(33)17-26-28(32(35)36)30(40-20-24-15-9-4-10-16-24)29(39-19-23-13-7-3-8-14-23)27(41-26)21-38-18-22-11-5-2-6-12-22/h2-16,25-30,33H,17-21H2,1H3/t25-,26+,27-,28+,29+,30-/m1/s1
InChIKeyUGNXGWFGDCAWPH-YPIBMZQWSA-N
MW565.62 g/mol
LogP3.71
Rot. Bonds14

About methyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate

methyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate (PubChem CID 101422422) has the molecular formula C31H35NO9 and a molecular weight of 565.62 g/mol. Its IUPAC name is methyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
PubChem CID101422422
Molecular FormulaC31H35NO9
Molecular Weight565.62 g/mol
Exact Mass565.23
IUPAC Namemethyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
SMILESCOC(=O)[C@H](O)C[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C31H35NO9/c1-37-31(34)25(33)17-26-28(32(35)36)30(40-20-24-15-9-4-10-16-24)29(39-19-23-13-7-3-8-14-23)27(41-26)21-38-18-22-11-5-2-6-12-22/h2-16,25-30,33H,17-21H2,1H3/t25-,26+,27-,28+,29+,30-/m1/s1
InChIKeyUGNXGWFGDCAWPH-YPIBMZQWSA-N
XLogP3.71
TPSA126.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.62
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
methyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
CID 46868621
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 171556807
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
(3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 146164299
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
CID 10629367
(2S,5R)-2-fluoro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 149274731
methyl (2S)-2-azido-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
CID 11125216
methyl (2S)-2-hydroxy-2-[(2S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 91158984

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
The IUPAC name of methyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate (CID 101422422) is methyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
The canonical SMILES for methyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate is COC(=O)[C@H](O)C[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1[N+](=O)[O-].
What is the InChIKey of methyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
The InChIKey is UGNXGWFGDCAWPH-YPIBMZQWSA-N. The full InChI is InChI=1S/C31H35NO9/c1-37-31(34)25(33)17-26-28(32(35)36)30(40-20-24-15-9-4-10-16-24)29(39-19-23-13-7-3-8-14-23)27(41-26)21-38-18-22-11-5-2-6-12-22/h2-16,25-30,33H,17-21H2,1H3/t25-,26+,27-,28+,29+,30-/m1/s1.
What are the key properties of methyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
methyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate has a molecular weight of 565.62 g/mol, XLogP of 3.71, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate is sourced from PubChem (CID 101422422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).