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

C34H37NO9 — CID 50917162

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

methyl 3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-ynoxyoxan-3-yl]propanoate (PubChem CID 50917162) has the molecular formula C34H37NO9 and a molecular weight of 603.67 g/mol. Its IUPAC name is methyl 3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-ynoxyoxan-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-ynoxyoxan-3-yl]propanoate
• PubChem CID: 50917162
• Molecular Formula: C34H37NO9
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.25
• IUPAC Name: methyl 3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-ynoxyoxan-3-yl]propanoate
• SMILES: C#CCO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@]1(CCC(=O)OC)[N+](=O)[O-]
• InChI: InChI=1S/C34H37NO9/c1-3-21-41-33-34(35(37)38,20-19-30(36)39-2)32(43-24-28-17-11-6-12-18-28)31(42-23-27-15-9-5-10-16-27)29(44-33)25-40-22-26-13-7-4-8-14-26/h1,4-18,29,31-33H,19-25H2,2H3/t29-,31+,32+,33+,34-/m1/s1
• InChIKey: UHGVVKFBDJBVHT-LJHWHBDJSA-N
• XLogP: 4.72
• TPSA: 115.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-ynoxyoxan-3-yl]propanoate?

The IUPAC name of methyl 3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-ynoxyoxan-3-yl]propanoate (CID 50917162) is methyl 3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-ynoxyoxan-3-yl]propanoate.

What is the SMILES notation for methyl 3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-ynoxyoxan-3-yl]propanoate?

The canonical SMILES for methyl 3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-ynoxyoxan-3-yl]propanoate is C#CCO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@]1(CCC(=O)OC)[N+](=O)[O-].

What is the InChIKey of methyl 3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-ynoxyoxan-3-yl]propanoate?

The InChIKey is UHGVVKFBDJBVHT-LJHWHBDJSA-N. The full InChI is InChI=1S/C34H37NO9/c1-3-21-41-33-34(35(37)38,20-19-30(36)39-2)32(43-24-28-17-11-6-12-18-28)31(42-23-27-15-9-5-10-16-27)29(44-33)25-40-22-26-13-7-4-8-14-26/h1,4-18,29,31-33H,19-25H2,2H3/t29-,31+,32+,33+,34-/m1/s1.

What are the key properties of methyl 3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-ynoxyoxan-3-yl]propanoate?

methyl 3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-ynoxyoxan-3-yl]propanoate has a molecular weight of 603.67 g/mol, XLogP of 4.72, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-ynoxyoxan-3-yl]propanoate is sourced from PubChem (CID 50917162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).