[(2R)-2,3-dimethoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate;2-hydroxybutyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate;(2-oxo-1,3-dioxolan-4-yl)methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

C36H71O33P3 — CID 159629027

IUPAC[(2R)-2,3-dimethoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate;2-hydroxybutyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate;(2-oxo-1,3-dioxolan-4-yl)methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
SMILESCCC(O)COP(=O)(O)OC1C(OC)[C@@H](OC)C(OC)[C@@H](OC)[C@H]1OC.COC[C@H](COP(=O)(O)OC1[C@H](O)C(O)C(O)[C@H](O)[C@H]1O)OC.O=C1OCC(COP(=O)(O)OC2C(O)C(O)C(O)C(O)C2O)O1
InChIInChI=1S/C15H31O10P.C11H23O11P.C10H17O12P/c1-7-9(16)8-24-26(17,18)25-15-13(22-5)11(20-3)10(19-2)12(21-4)14(15)23-6;1-19-3-5(20-2)4-21-23(17,18)22-11-9(15)7(13)6(12)8(14)10(11)16;11-4-5(12)7(14)9(8(15)6(4)13)22-23(17,18)20-2-3-1-19-10(16)21-3/h9-16H,7-8H2,1-6H3,(H,17,18);5-16H,3-4H2,1-2H3,(H,17,18);3-9,11-15H,1-2H2,(H,17,18)/t9?,10?,11-,12+,13-,14?,15?;5-,6?,7+,8?,9-,10-,11?;/m11./s1
InChIKeyMOWNDEMDQOEILW-QENZUWRESA-N
MW1124.85 g/mol
LogP-5.84
Rot. Bonds24

About [(2R)-2,3-dimethoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate;2-hydroxybutyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate;(2-oxo-1,3-dioxolan-4-yl)methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

[(2R)-2,3-dimethoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate;2-hydroxybutyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate;(2-oxo-1,3-dioxolan-4-yl)methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 159629027) has the molecular formula C36H71O33P3 and a molecular weight of 1124.85 g/mol. Its IUPAC name is [(2R)-2,3-dimethoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate;2-hydroxybutyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate;(2-oxo-1,3-dioxolan-4-yl)methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2,3-dimethoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate;2-hydroxybutyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate;(2-oxo-1,3-dioxolan-4-yl)methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
PubChem CID159629027
Molecular FormulaC36H71O33P3
Molecular Weight1124.85 g/mol
Exact Mass1124.31
IUPAC Name[(2R)-2,3-dimethoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate;2-hydroxybutyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate;(2-oxo-1,3-dioxolan-4-yl)methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
SMILESCCC(O)COP(=O)(O)OC1C(OC)[C@@H](OC)C(OC)[C@@H](OC)[C@H]1OC.COC[C@H](COP(=O)(O)OC1[C@H](O)C(O)C(O)[C@H](O)[C@H]1O)OC.O=C1OCC(COP(=O)(O)OC2C(O)C(O)C(O)C(O)C2O)O1
InChIInChI=1S/C15H31O10P.C11H23O11P.C10H17O12P/c1-7-9(16)8-24-26(17,18)25-15-13(22-5)11(20-3)10(19-2)12(21-4)14(15)23-6;1-19-3-5(20-2)4-21-23(17,18)22-11-9(15)7(13)6(12)8(14)10(11)16;11-4-5(12)7(14)9(8(15)6(4)13)22-23(17,18)20-2-3-1-19-10(16)21-3/h9-16H,7-8H2,1-6H3,(H,17,18);5-16H,3-4H2,1-2H3,(H,17,18);3-9,11-15H,1-2H2,(H,17,18)/t9?,10?,11-,12+,13-,14?,15?;5-,6?,7+,8?,9-,10-,11?;/m11./s1
InChIKeyMOWNDEMDQOEILW-QENZUWRESA-N
XLogP-5.84
TPSA489.95 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.85
LogP ≤ 5-5.84
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze [(2R)-2,3-dimethoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate;2-hydroxybutyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate;(2-oxo-1,3-dioxolan-4-yl)methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate with MolForge

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Related Compounds

2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate
CID 118407888
[(2S)-2-hydroxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 102506295
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 11398846
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 52928630
[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentadecanoate
CID 75961491
[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] tetracosanoate
CID 138275408
[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octanoate
CID 138280883
[(2R)-1-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 129198329
(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoroacetate
CID 87396873
[(2R)-3-[hydroxy-[(1S,2S,3R,4S,6S)-2,3,4,6-tetrahydroxycyclohexyl]oxyphosphoryl]oxy-2-methoxypropyl] nonadecanoate
CID 162481041
[3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
CID 165277158
[3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
CID 165333533

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dimethoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate;2-hydroxybutyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate;(2-oxo-1,3-dioxolan-4-yl)methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?
The IUPAC name of [(2R)-2,3-dimethoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate;2-hydroxybutyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate;(2-oxo-1,3-dioxolan-4-yl)methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 159629027) is [(2R)-2,3-dimethoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate;2-hydroxybutyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate;(2-oxo-1,3-dioxolan-4-yl)methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.
What is the SMILES notation for [(2R)-2,3-dimethoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate;2-hydroxybutyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate;(2-oxo-1,3-dioxolan-4-yl)methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?
The canonical SMILES for [(2R)-2,3-dimethoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate;2-hydroxybutyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate;(2-oxo-1,3-dioxolan-4-yl)methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is CCC(O)COP(=O)(O)OC1C(OC)[C@@H](OC)C(OC)[C@@H](OC)[C@H]1OC.COC[C@H](COP(=O)(O)OC1[C@H](O)C(O)C(O)[C@H](O)[C@H]1O)OC.O=C1OCC(COP(=O)(O)OC2C(O)C(O)C(O)C(O)C2O)O1.
What is the InChIKey of [(2R)-2,3-dimethoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate;2-hydroxybutyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate;(2-oxo-1,3-dioxolan-4-yl)methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?
The InChIKey is MOWNDEMDQOEILW-QENZUWRESA-N. The full InChI is InChI=1S/C15H31O10P.C11H23O11P.C10H17O12P/c1-7-9(16)8-24-26(17,18)25-15-13(22-5)11(20-3)10(19-2)12(21-4)14(15)23-6;1-19-3-5(20-2)4-21-23(17,18)22-11-9(15)7(13)6(12)8(14)10(11)16;11-4-5(12)7(14)9(8(15)6(4)13)22-23(17,18)20-2-3-1-19-10(16)21-3/h9-16H,7-8H2,1-6H3,(H,17,18);5-16H,3-4H2,1-2H3,(H,17,18);3-9,11-15H,1-2H2,(H,17,18)/t9?,10?,11-,12+,13-,14?,15?;5-,6?,7+,8?,9-,10-,11?;/m11./s1.
What are the key properties of [(2R)-2,3-dimethoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate;2-hydroxybutyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate;(2-oxo-1,3-dioxolan-4-yl)methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?
[(2R)-2,3-dimethoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate;2-hydroxybutyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate;(2-oxo-1,3-dioxolan-4-yl)methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 1124.85 g/mol, XLogP of -5.84, 24 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dimethoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate;2-hydroxybutyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate;(2-oxo-1,3-dioxolan-4-yl)methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 159629027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).