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

C29H33O16P — CID 46243811

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

[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a-deuterio-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate (PubChem CID 46243811) has the molecular formula C29H33O16P and a molecular weight of 669.55 g/mol. Its IUPAC name is [4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a-deuterio-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a-deuterio-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate
• PubChem CID: 46243811
• Molecular Formula: C29H33O16P
• Molecular Weight: 669.55 g/mol
• Exact Mass: 669.16
• IUPAC Name: [4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a-deuterio-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate
• SMILES: [2H][C@]12C(=O)OC[C@@H]1[C@H](O[C@@H]1O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]1O)c1cc3c(cc1[C@H]2c1cc(OC)c(OP(=O)(O)O)c(OC)c1)OCO3
• InChI: InChI=1S/C29H33O16P/c1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/t11-,15+,20-,21-,22+,23-,24-,25-,27-,29+/m1/s1/i22D
• InChIKey: LIQODXNTTZAGID-RQGQYMKLSA-N
• XLogP: 1.10
• TPSA: 207.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.55
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a-deuterio-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate (CID 46243811) is [4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a-deuterio-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate.

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

The canonical SMILES for [4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a-deuterio-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate is [2H][C@]12C(=O)OC[C@@H]1[C@H](O[C@@H]1O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]1O)c1cc3c(cc1[C@H]2c1cc(OC)c(OP(=O)(O)O)c(OC)c1)OCO3.

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

The InChIKey is LIQODXNTTZAGID-RQGQYMKLSA-N. The full InChI is InChI=1S/C29H33O16P/c1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/t11-,15+,20-,21-,22+,23-,24-,25-,27-,29+/m1/s1/i22D.

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

[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a-deuterio-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate has a molecular weight of 669.55 g/mol, XLogP of 1.10, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a-deuterio-6-oxo-5,8,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 46243811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).