[(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 4-chloro-3-nitrobenzoate

C35H36Cl2N2O15 — CID 10169573

About [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 4-chloro-3-nitrobenzoate

[(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 4-chloro-3-nitrobenzoate (PubChem CID 10169573) has the molecular formula C35H36Cl2N2O15 and a molecular weight of 795.58 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 4-chloro-3-nitrobenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 4-chloro-3-nitrobenzoate
• PubChem CID: 10169573
• Molecular Formula: C35H36Cl2N2O15
• Molecular Weight: 795.58 g/mol
• Exact Mass: 794.15
• IUPAC Name: [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 4-chloro-3-nitrobenzoate
• SMILES: CC(=O)Nc1cc(CO[C@@H]2O[C@H](COC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H](O[C@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)ccc1Cl
• InChI: InChI=1S/C35H36Cl2N2O15/c1-16(40)38-22-11-17(7-9-20(22)36)13-49-34-28(43)26(41)31(24(51-34)14-48-32(45)19-8-10-21(37)23(12-19)39(46)47)54-35-29(44)27(42)30-25(52-35)15-50-33(53-30)18-5-3-2-4-6-18/h2-12,24-31,33-35,41-44H,13-15H2,1H3,(H,38,40)/t24-,25-,26-,27-,28-,29-,30-,31-,33?,34-,35-/m1/s1
• InChIKey: JPZFOLBDCPZKQK-XWDLPHNVSA-N
• XLogP: 2.63
• TPSA: 234.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.58
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 4-chloro-3-nitrobenzoate?

The IUPAC name of [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 4-chloro-3-nitrobenzoate (CID 10169573) is [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 4-chloro-3-nitrobenzoate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 4-chloro-3-nitrobenzoate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 4-chloro-3-nitrobenzoate is CC(=O)Nc1cc(CO[C@@H]2O[C@H](COC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H](O[C@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)ccc1Cl.

What is the InChIKey of [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 4-chloro-3-nitrobenzoate?

The InChIKey is JPZFOLBDCPZKQK-XWDLPHNVSA-N. The full InChI is InChI=1S/C35H36Cl2N2O15/c1-16(40)38-22-11-17(7-9-20(22)36)13-49-34-28(43)26(41)31(24(51-34)14-48-32(45)19-8-10-21(37)23(12-19)39(46)47)54-35-29(44)27(42)30-25(52-35)15-50-33(53-30)18-5-3-2-4-6-18/h2-12,24-31,33-35,41-44H,13-15H2,1H3,(H,38,40)/t24-,25-,26-,27-,28-,29-,30-,31-,33?,34-,35-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 4-chloro-3-nitrobenzoate?

[(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 4-chloro-3-nitrobenzoate has a molecular weight of 795.58 g/mol, XLogP of 2.63, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 10169573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).