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

C32H35NO10 — CID 10864894

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

dimethyl 2-[(2R,3S,4R,5S,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate (PubChem CID 10864894) has the molecular formula C32H35NO10 and a molecular weight of 593.63 g/mol. Its IUPAC name is dimethyl 2-[(2R,3S,4R,5S,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[(2R,3S,4R,5S,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate
• PubChem CID: 10864894
• Molecular Formula: C32H35NO10
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.23
• IUPAC Name: dimethyl 2-[(2R,3S,4R,5S,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate
• SMILES: COC(=O)C(C(=O)OC)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1[N+](=O)[O-]
• InChI: 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
• InChIKey: PRVUJVNFZMXTPD-PMPPGDGWSA-N
• XLogP: 3.75
• TPSA: 132.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2R,3S,4R,5S,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate?

The IUPAC name of dimethyl 2-[(2R,3S,4R,5S,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate (CID 10864894) is dimethyl 2-[(2R,3S,4R,5S,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate.

What is the SMILES notation for dimethyl 2-[(2R,3S,4R,5S,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate?

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

The InChIKey is PRVUJVNFZMXTPD-PMPPGDGWSA-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-[(2R,3S,4R,5S,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate?

dimethyl 2-[(2R,3S,4R,5S,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-[(2R,3S,4R,5S,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate is sourced from PubChem (CID 10864894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).