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

C32H35NO9 — CID 11028239

IUPACmethyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C32H35NO9/c1-22(34)27(32(35)38-2)30-28(33(36)37)31(41-20-25-16-10-5-11-17-25)29(40-19-24-14-8-4-9-15-24)26(42-30)21-39-18-23-12-6-3-7-13-23/h3-17,26-31H,18-21H2,1-2H3/t26-,27?,28+,29+,30+,31-/m1/s1
InChIKeyWRCCQCLMOZKPTR-GIPKAJOWSA-N
MW577.63 g/mol
LogP4.16
Rot. Bonds14

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

methyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-oxobutanoate (PubChem CID 11028239) has the molecular formula C32H35NO9 and a molecular weight of 577.63 g/mol. Its IUPAC name is methyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-oxobutanoate
PubChem CID11028239
Molecular FormulaC32H35NO9
Molecular Weight577.63 g/mol
Exact Mass577.23
IUPAC Namemethyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C32H35NO9/c1-22(34)27(32(35)38-2)30-28(33(36)37)31(41-20-25-16-10-5-11-17-25)29(40-19-24-14-8-4-9-15-24)26(42-30)21-39-18-23-12-6-3-7-13-23/h3-17,26-31H,18-21H2,1-2H3/t26-,27?,28+,29+,30+,31-/m1/s1
InChIKeyWRCCQCLMOZKPTR-GIPKAJOWSA-N
XLogP4.16
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-oxobutanoate?
The IUPAC name of methyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-oxobutanoate (CID 11028239) is methyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-oxobutanoate is COC(=O)C(C(C)=O)[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-oxobutanoate?
The InChIKey is WRCCQCLMOZKPTR-GIPKAJOWSA-N. The full InChI is InChI=1S/C32H35NO9/c1-22(34)27(32(35)38-2)30-28(33(36)37)31(41-20-25-16-10-5-11-17-25)29(40-19-24-14-8-4-9-15-24)26(42-30)21-39-18-23-12-6-3-7-13-23/h3-17,26-31H,18-21H2,1-2H3/t26-,27?,28+,29+,30+,31-/m1/s1.
What are the key properties of methyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-oxobutanoate?
methyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-oxobutanoate has a molecular weight of 577.63 g/mol, XLogP of 4.16, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-oxobutanoate is sourced from PubChem (CID 11028239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).