[4-[5a-amino-9-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate

C29H34NO16P — CID 91014953

About [4-[5a-amino-9-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate

[4-[5a-amino-9-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate (PubChem CID 91014953) has the molecular formula C29H34NO16P and a molecular weight of 683.56 g/mol. Its IUPAC name is [4-[5a-amino-9-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[5a-amino-9-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate
• PubChem CID: 91014953
• Molecular Formula: C29H34NO16P
• Molecular Weight: 683.56 g/mol
• Exact Mass: 683.16
• IUPAC Name: [4-[5a-amino-9-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate
• SMILES: COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23N)OCO4)cc(OC)c1OP(=O)(O)O
• InChI: InChI=1S/C29H34NO16P/c1-11-39-9-20-26(43-11)22(31)23(32)27(44-20)45-24-14-7-17-16(41-10-42-17)6-13(14)21(29(30)15(24)8-40-28(29)33)12-4-18(37-2)25(19(5-12)38-3)46-47(34,35)36/h4-7,11,15,20-24,26-27,31-32H,8-10,30H2,1-3H3,(H2,34,35,36)
• InChIKey: PIDMCWPDMWWWEM-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 233.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.56
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5a-amino-9-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate?

The IUPAC name of [4-[5a-amino-9-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate (CID 91014953) is [4-[5a-amino-9-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[5a-amino-9-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate?

The canonical SMILES for [4-[5a-amino-9-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate is COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23N)OCO4)cc(OC)c1OP(=O)(O)O.

What is the InChIKey of [4-[5a-amino-9-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate?

The InChIKey is PIDMCWPDMWWWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34NO16P/c1-11-39-9-20-26(43-11)22(31)23(32)27(44-20)45-24-14-7-17-16(41-10-42-17)6-13(14)21(29(30)15(24)8-40-28(29)33)12-4-18(37-2)25(19(5-12)38-3)46-47(34,35)36/h4-7,11,15,20-24,26-27,31-32H,8-10,30H2,1-3H3,(H2,34,35,36).

What are the key properties of [4-[5a-amino-9-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate?

[4-[5a-amino-9-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate has a molecular weight of 683.56 g/mol, XLogP of 0.19, 7 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5a-amino-9-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 91014953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).