[4-[(5aS,8aR,9R)-5-[[(4aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]methyl phosphate

C31H35O16P-2 — CID 59947109

About [4-[(5aS,8aR,9R)-5-[[(4aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]methyl phosphate

[4-[(5aS,8aR,9R)-5-[[(4aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]methyl phosphate (PubChem CID 59947109) has the molecular formula C31H35O16P-2 and a molecular weight of 694.58 g/mol. Its IUPAC name is [4-[(5aS,8aR,9R)-5-[[(4aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]methyl phosphate.

Molecular Properties

• Compound Name: [4-[(5aS,8aR,9R)-5-[[(4aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]methyl phosphate
• PubChem CID: 59947109
• Molecular Formula: C31H35O16P-2
• Molecular Weight: 694.58 g/mol
• Exact Mass: 694.17
• IUPAC Name: [4-[(5aS,8aR,9R)-5-[[(4aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]methyl phosphate
• SMILES: COc1cc([C@@H]2c3cc4c(cc3C(OC3O[C@@H]5COC(C)OC5C(O)C3O)[C@H]3CCC(=O)[C@H]23)OCO4)cc(OC)c1OCOP(=O)([O-])[O-]
• InChI: InChI=1S/C31H37O16P/c1-13-40-10-23-30(45-13)26(33)27(34)31(46-23)47-28-15-4-5-18(32)25(15)24(16-8-19-20(9-17(16)28)42-11-41-19)14-6-21(38-2)29(22(7-14)39-3)43-12-44-48(35,36)37/h6-9,13,15,23-28,30-31,33-34H,4-5,10-12H2,1-3H3,(H2,35,36,37)/p-2/t13?,15-,23+,24+,25+,26?,27?,28?,30?,31?/m0/s1
• InChIKey: CXWXGKPDDWNUEY-HSDBYWSUSA-L
• XLogP: 0.62
• TPSA: 213.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.58
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(5aS,8aR,9R)-5-[[(4aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]methyl phosphate?

The IUPAC name of [4-[(5aS,8aR,9R)-5-[[(4aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]methyl phosphate (CID 59947109) is [4-[(5aS,8aR,9R)-5-[[(4aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]methyl phosphate.

What is the SMILES notation for [4-[(5aS,8aR,9R)-5-[[(4aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]methyl phosphate?

The canonical SMILES for [4-[(5aS,8aR,9R)-5-[[(4aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]methyl phosphate is COc1cc([C@@H]2c3cc4c(cc3C(OC3O[C@@H]5COC(C)OC5C(O)C3O)[C@H]3CCC(=O)[C@H]23)OCO4)cc(OC)c1OCOP(=O)([O-])[O-].

What is the InChIKey of [4-[(5aS,8aR,9R)-5-[[(4aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]methyl phosphate?

The InChIKey is CXWXGKPDDWNUEY-HSDBYWSUSA-L. The full InChI is InChI=1S/C31H37O16P/c1-13-40-10-23-30(45-13)26(33)27(34)31(46-23)47-28-15-4-5-18(32)25(15)24(16-8-19-20(9-17(16)28)42-11-41-19)14-6-21(38-2)29(22(7-14)39-3)43-12-44-48(35,36)37/h6-9,13,15,23-28,30-31,33-34H,4-5,10-12H2,1-3H3,(H2,35,36,37)/p-2/t13?,15-,23+,24+,25+,26?,27?,28?,30?,31?/m0/s1.

What are the key properties of [4-[(5aS,8aR,9R)-5-[[(4aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]methyl phosphate?

[4-[(5aS,8aR,9R)-5-[[(4aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]methyl phosphate has a molecular weight of 694.58 g/mol, XLogP of 0.62, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5aS,8aR,9R)-5-[[(4aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]methyl phosphate is sourced from PubChem (CID 59947109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).