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

C29H33O16P — CID 46243840

IUPAC[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5,8,8-trideuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate
SMILES[2H]C1([2H])OC(=O)[C@H]2[C@H]1[C@H](O[C@@H]1O[C@H]3[C@@H](O[C@H](C)OC3([2H])[2H])[C@H](O)[C@H]1O)c1cc3c(cc1[C@@]2([2H])c1cc(OC)c(OP(=O)(O)O)c(OC)c1)OCO3
InChIInChI=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/i8D2,9D2,21D
InChIKeyLIQODXNTTZAGID-YUNDRAEBSA-N
MW673.57 g/mol
LogP1.10
Rot. Bonds7

About [4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5,8,8-trideuterio-6-oxo-8a,9-dihydro-5aH-[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)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5,8,8-trideuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate (PubChem CID 46243840) has the molecular formula C29H33O16P and a molecular weight of 673.57 g/mol. Its IUPAC name is [4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5,8,8-trideuterio-6-oxo-8a,9-dihydro-5aH-[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)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5,8,8-trideuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate
PubChem CID46243840
Molecular FormulaC29H33O16P
Molecular Weight673.57 g/mol
Exact Mass673.18
IUPAC Name[4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5,8,8-trideuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate
SMILES[2H]C1([2H])OC(=O)[C@H]2[C@H]1[C@H](O[C@@H]1O[C@H]3[C@@H](O[C@H](C)OC3([2H])[2H])[C@H](O)[C@H]1O)c1cc3c(cc1[C@@]2([2H])c1cc(OC)c(OP(=O)(O)O)c(OC)c1)OCO3
InChIInChI=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/i8D2,9D2,21D
InChIKeyLIQODXNTTZAGID-YUNDRAEBSA-N
XLogP1.10
TPSA207.36 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.57
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5,8,8-trideuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5,8,8-trideuterio-6-oxo-8a,9-dihydro-5aH-[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)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5,8,8-trideuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate (CID 46243840) is [4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5,8,8-trideuterio-6-oxo-8a,9-dihydro-5aH-[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)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5,8,8-trideuterio-6-oxo-8a,9-dihydro-5aH-[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)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5,8,8-trideuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate is [2H]C1([2H])OC(=O)[C@H]2[C@H]1[C@H](O[C@@H]1O[C@H]3[C@@H](O[C@H](C)OC3([2H])[2H])[C@H](O)[C@H]1O)c1cc3c(cc1[C@@]2([2H])c1cc(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)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5,8,8-trideuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate?
The InChIKey is LIQODXNTTZAGID-YUNDRAEBSA-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/i8D2,9D2,21D.
What are the key properties of [4-[(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5,8,8-trideuterio-6-oxo-8a,9-dihydro-5aH-[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)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5,8,8-trideuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate has a molecular weight of 673.57 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)-4,4-dideuterio-7,8-dihydroxy-2-methyl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5,8,8-trideuterio-6-oxo-8a,9-dihydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 46243840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).