[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-nitro-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]oxan-2-yl]methyl acetate

C28H28N2O16 — CID 54181150

About [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-nitro-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]oxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-nitro-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 54181150) has the molecular formula C28H28N2O16 and a molecular weight of 648.53 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-nitro-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-nitro-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 54181150
• Molecular Formula: C28H28N2O16
• Molecular Weight: 648.53 g/mol
• Exact Mass: 648.14
• IUPAC Name: [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-nitro-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](c2ccc([N+](=O)[O-])cc2COC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C28H28N2O16/c1-14(31)40-13-23-25(42-15(2)32)27(44-17(4)34)26(43-16(3)33)24(46-23)22-10-7-20(30(38)39)11-18(22)12-41-28(35)45-21-8-5-19(6-9-21)29(36)37/h5-11,23-27H,12-13H2,1-4H3/t23-,24-,25+,26+,27+/m1/s1
• InChIKey: PBWRZWPHCDKWTK-VKINHPFQSA-N
• XLogP: 3.02
• TPSA: 236.24 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.53
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-nitro-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-nitro-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]oxan-2-yl]methyl acetate (CID 54181150) is [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-nitro-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-nitro-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-nitro-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](c2ccc([N+](=O)[O-])cc2COC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-nitro-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]oxan-2-yl]methyl acetate?

The InChIKey is PBWRZWPHCDKWTK-VKINHPFQSA-N. The full InChI is InChI=1S/C28H28N2O16/c1-14(31)40-13-23-25(42-15(2)32)27(44-17(4)34)26(43-16(3)33)24(46-23)22-10-7-20(30(38)39)11-18(22)12-41-28(35)45-21-8-5-19(6-9-21)29(36)37/h5-11,23-27H,12-13H2,1-4H3/t23-,24-,25+,26+,27+/m1/s1.

What are the key properties of [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-nitro-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-nitro-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 648.53 g/mol, XLogP of 3.02, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-nitro-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 54181150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).