[3,4,5-triacetyloxy-6-[7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxyoxan-2-yl]methyl acetate

C32H41NO17 — CID 4306690

About [3,4,5-triacetyloxy-6-[7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxyoxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 4306690) has the molecular formula C32H41NO17 and a molecular weight of 711.67 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 4306690
• Molecular Formula: C32H41NO17
• Molecular Weight: 711.67 g/mol
• Exact Mass: 711.24
• IUPAC Name: [3,4,5-triacetyloxy-6-[7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OC2C(O)C(Oc3ccc([N+](=O)[O-])cc3)OC3COC4(CCCCC4)OC32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C32H41NO17/c1-16(34)41-14-22-25(43-17(2)35)28(44-18(3)36)29(45-19(4)37)31(48-22)49-27-24(38)30(46-21-10-8-20(9-11-21)33(39)40)47-23-15-42-32(50-26(23)27)12-6-5-7-13-32/h8-11,22-31,38H,5-7,12-15H2,1-4H3
• InChIKey: PFVIMOHQGFNKCN-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 223.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.67
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-[7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxyoxan-2-yl]methyl acetate (CID 4306690) is [3,4,5-triacetyloxy-6-[7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-[7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-[7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC2C(O)C(Oc3ccc([N+](=O)[O-])cc3)OC3COC4(CCCCC4)OC32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-[7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is PFVIMOHQGFNKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO17/c1-16(34)41-14-22-25(43-17(2)35)28(44-18(3)36)29(45-19(4)37)31(48-22)49-27-24(38)30(46-21-10-8-20(9-11-21)33(39)40)47-23-15-42-32(50-26(23)27)12-6-5-7-13-32/h8-11,22-31,38H,5-7,12-15H2,1-4H3.

What are the key properties of [3,4,5-triacetyloxy-6-[7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxyoxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 711.67 g/mol, XLogP of 1.60, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 4306690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).