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

C32H35NO10 — CID 10930026

IUPACdimethyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C32H35NO10/c1-38-31(34)26(32(35)39-2)29-27(33(36)37)30(42-20-24-16-10-5-11-17-24)28(41-19-23-14-8-4-9-15-23)25(43-29)21-40-18-22-12-6-3-7-13-22/h3-17,25-30H,18-21H2,1-2H3/t25-,27+,28+,29+,30-/m1/s1
InChIKeyPRVUJVNFZMXTPD-VQXQMPIVSA-N
MW593.63 g/mol
LogP3.75
Rot. Bonds14

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

dimethyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate (PubChem CID 10930026) has the molecular formula C32H35NO10 and a molecular weight of 593.63 g/mol. Its IUPAC name is dimethyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate
PubChem CID10930026
Molecular FormulaC32H35NO10
Molecular Weight593.63 g/mol
Exact Mass593.23
IUPAC Namedimethyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C32H35NO10/c1-38-31(34)26(32(35)39-2)29-27(33(36)37)30(42-20-24-16-10-5-11-17-24)28(41-19-23-14-8-4-9-15-23)25(43-29)21-40-18-22-12-6-3-7-13-22/h3-17,25-30H,18-21H2,1-2H3/t25-,27+,28+,29+,30-/m1/s1
InChIKeyPRVUJVNFZMXTPD-VQXQMPIVSA-N
XLogP3.75
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.63
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Related Compounds

ethyl 4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate
CID 89671689
ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate
CID 89671691
ethyl 4-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate
CID 89671692
ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate
CID 89671721
ethyl 4-[(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate
CID 89671755
Ethyl 2,2-difluoro-2-[3-nitroso-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 123732325
ethyl 2-amino-4-[(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;ethyl 4-[(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate
CID 160048864
ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate
CID 161604502
dimethyl 2-[(2R,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate
CID 10930025
Nitro galactose
CID 50917162
methyl (2R,3S,4R)-8-nitro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,7,8a-hexahydrochromene-8-carboxylate
CID 135017326
ethyl 4,4-difluoro-2-nitro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
CID 57410590

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate (CID 10930026) is dimethyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1[N+](=O)[O-].
What is the InChIKey of dimethyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate?
The InChIKey is PRVUJVNFZMXTPD-VQXQMPIVSA-N. The full InChI is InChI=1S/C32H35NO10/c1-38-31(34)26(32(35)39-2)29-27(33(36)37)30(42-20-24-16-10-5-11-17-24)28(41-19-23-14-8-4-9-15-23)25(43-29)21-40-18-22-12-6-3-7-13-22/h3-17,25-30H,18-21H2,1-2H3/t25-,27+,28+,29+,30-/m1/s1.
What are the key properties of dimethyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate?
dimethyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate has a molecular weight of 593.63 g/mol, XLogP of 3.75, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate is sourced from PubChem (CID 10930026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).