[(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

C19H35O16P — CID 44606978

IUPAC[(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
SMILESCO[C@H]1O[C@H](COP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2[C@@H]1O
InChIInChI=1S/C19H35O16P/c1-18(28-4)19(2,29-5)34-15-13(24)16(27-3)32-9(14(15)33-18)7-30-36(25,26)35-17-12(23)11(22)10(21)8(6-20)31-17/h8-17,20-24H,6-7H2,1-5H3,(H,25,26)/t8-,9-,10-,11+,12+,13+,14-,15-,16+,17-,18+,19+/m1/s1
InChIKeyOTAGRFPETSEWFF-NLCKSAPZSA-N
MW550.45 g/mol
LogP-2.84
Rot. Bonds9

About [(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

[(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (PubChem CID 44606978) has the molecular formula C19H35O16P and a molecular weight of 550.45 g/mol. Its IUPAC name is [(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
PubChem CID44606978
Molecular FormulaC19H35O16P
Molecular Weight550.45 g/mol
Exact Mass550.17
IUPAC Name[(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
SMILESCO[C@H]1O[C@H](COP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2[C@@H]1O
InChIInChI=1S/C19H35O16P/c1-18(28-4)19(2,29-5)34-15-13(24)16(27-3)32-9(14(15)33-18)7-30-36(25,26)35-17-12(23)11(22)10(21)8(6-20)31-17/h8-17,20-24H,6-7H2,1-5H3,(H,25,26)/t8-,9-,10-,11+,12+,13+,14-,15-,16+,17-,18+,19+/m1/s1
InChIKeyOTAGRFPETSEWFF-NLCKSAPZSA-N
XLogP-2.84
TPSA221.52 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.45
LogP ≤ 5-2.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate with MolForge

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Related Compounds

sodium [(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 44606977
(2S,3S,4aR,5R,7S,8R,8aR)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
CID 10828595
(3aR,8R)-7-(hydroxymethyl)-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepine-4,8-diol
CID 71171830
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952
(6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89221036
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 101497446
(2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol
CID 90902374
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889250

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
The IUPAC name of [(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (CID 44606978) is [(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.
What is the SMILES notation for [(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
The canonical SMILES for [(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is CO[C@H]1O[C@H](COP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2[C@@H]1O.
What is the InChIKey of [(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
The InChIKey is OTAGRFPETSEWFF-NLCKSAPZSA-N. The full InChI is InChI=1S/C19H35O16P/c1-18(28-4)19(2,29-5)34-15-13(24)16(27-3)32-9(14(15)33-18)7-30-36(25,26)35-17-12(23)11(22)10(21)8(6-20)31-17/h8-17,20-24H,6-7H2,1-5H3,(H,25,26)/t8-,9-,10-,11+,12+,13+,14-,15-,16+,17-,18+,19+/m1/s1.
What are the key properties of [(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
[(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate has a molecular weight of 550.45 g/mol, XLogP of -2.84, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 44606978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).