[(2R,3R,4R,5R)-3,4-bis(4-nitrophenoxy)-5-undec-10-enyloxolan-2-yl]methanol

C28H36N2O8 — CID 71515876

About [(2R,3R,4R,5R)-3,4-bis(4-nitrophenoxy)-5-undec-10-enyloxolan-2-yl]methanol

[(2R,3R,4R,5R)-3,4-bis(4-nitrophenoxy)-5-undec-10-enyloxolan-2-yl]methanol (PubChem CID 71515876) has the molecular formula C28H36N2O8 and a molecular weight of 528.60 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-bis(4-nitrophenoxy)-5-undec-10-enyloxolan-2-yl]methanol.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-bis(4-nitrophenoxy)-5-undec-10-enyloxolan-2-yl]methanol
• PubChem CID: 71515876
• Molecular Formula: C28H36N2O8
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.25
• IUPAC Name: [(2R,3R,4R,5R)-3,4-bis(4-nitrophenoxy)-5-undec-10-enyloxolan-2-yl]methanol
• SMILES: C=CCCCCCCCCC[C@H]1O[C@H](CO)[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H]1Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H36N2O8/c1-2-3-4-5-6-7-8-9-10-11-25-27(36-23-16-12-21(13-17-23)29(32)33)28(26(20-31)38-25)37-24-18-14-22(15-19-24)30(34)35/h2,12-19,25-28,31H,1,3-11,20H2/t25-,26-,27-,28-/m1/s1
• InChIKey: OBPXPBJBQLGRLC-BIYDSLDMSA-N
• XLogP: 6.15
• TPSA: 134.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [(2R,3R,4R,5R)-3,4-bis(4-nitrophenoxy)-5-undec-10-enyloxolan-2-yl]methanol?

The IUPAC name of [(2R,3R,4R,5R)-3,4-bis(4-nitrophenoxy)-5-undec-10-enyloxolan-2-yl]methanol (CID 71515876) is [(2R,3R,4R,5R)-3,4-bis(4-nitrophenoxy)-5-undec-10-enyloxolan-2-yl]methanol.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-bis(4-nitrophenoxy)-5-undec-10-enyloxolan-2-yl]methanol?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-bis(4-nitrophenoxy)-5-undec-10-enyloxolan-2-yl]methanol is C=CCCCCCCCCC[C@H]1O[C@H](CO)[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H]1Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-bis(4-nitrophenoxy)-5-undec-10-enyloxolan-2-yl]methanol?

The InChIKey is OBPXPBJBQLGRLC-BIYDSLDMSA-N. The full InChI is InChI=1S/C28H36N2O8/c1-2-3-4-5-6-7-8-9-10-11-25-27(36-23-16-12-21(13-17-23)29(32)33)28(26(20-31)38-25)37-24-18-14-22(15-19-24)30(34)35/h2,12-19,25-28,31H,1,3-11,20H2/t25-,26-,27-,28-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-bis(4-nitrophenoxy)-5-undec-10-enyloxolan-2-yl]methanol?

[(2R,3R,4R,5R)-3,4-bis(4-nitrophenoxy)-5-undec-10-enyloxolan-2-yl]methanol has a molecular weight of 528.60 g/mol, XLogP of 6.15, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-bis(4-nitrophenoxy)-5-undec-10-enyloxolan-2-yl]methanol is sourced from PubChem (CID 71515876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).