2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate

C14H29O11P — CID 118407888

IUPAC2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate
SMILESCOC1C(OP(=O)(O)OCC(O)CO)[C@H](OC)[C@H](OC)C(OC)[C@@H]1OC
InChIInChI=1S/C14H29O11P/c1-19-9-10(20-2)12(22-4)14(13(23-5)11(9)21-3)25-26(17,18)24-7-8(16)6-15/h8-16H,6-7H2,1-5H3,(H,17,18)/t8?,9?,10-,11+,12-,13?,14?/m1/s1
InChIKeyZTECHUXOPVUNGR-TYTBIRNCSA-N
MW404.35 g/mol
LogP-1.07
Rot. Bonds11

About 2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate

2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate (PubChem CID 118407888) has the molecular formula C14H29O11P and a molecular weight of 404.35 g/mol. Its IUPAC name is 2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate.

Molecular Properties

Compound Name2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate
PubChem CID118407888
Molecular FormulaC14H29O11P
Molecular Weight404.35 g/mol
Exact Mass404.14
IUPAC Name2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate
SMILESCOC1C(OP(=O)(O)OCC(O)CO)[C@H](OC)[C@H](OC)C(OC)[C@@H]1OC
InChIInChI=1S/C14H29O11P/c1-19-9-10(20-2)12(22-4)14(13(23-5)11(9)21-3)25-26(17,18)24-7-8(16)6-15/h8-16H,6-7H2,1-5H3,(H,17,18)/t8?,9?,10-,11+,12-,13?,14?/m1/s1
InChIKeyZTECHUXOPVUNGR-TYTBIRNCSA-N
XLogP-1.07
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 175855975
CID 175855975
[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
CID 54575234
2,3-dihydroxypropyl [(2S,3S,5R,6S)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl] hydrogen phosphate
CID 91268485
[hydroxy-[(2S,3R,5S,6S)-3,4,5-trimethoxy-2,6-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethylphosphonic acid
CID 87980073
[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate
CID 153447851
[(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate
CID 89473518
2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153
2,3-dihydroxypropyl dihydrogen phosphate;zinc
CID 88760413
trimagnesium;2,3-dihydroxypropyl dihydrogen phosphate;hydride
CID 174390583
[(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
[(2S)-2-hydroxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 102506295
potassium 2,3-dihydroxypropyl hydrogen phosphate
CID 23691990

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate?
The IUPAC name of 2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate (CID 118407888) is 2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate.
What is the SMILES notation for 2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate?
The canonical SMILES for 2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate is COC1C(OP(=O)(O)OCC(O)CO)[C@H](OC)[C@H](OC)C(OC)[C@@H]1OC.
What is the InChIKey of 2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate?
The InChIKey is ZTECHUXOPVUNGR-TYTBIRNCSA-N. The full InChI is InChI=1S/C14H29O11P/c1-19-9-10(20-2)12(22-4)14(13(23-5)11(9)21-3)25-26(17,18)24-7-8(16)6-15/h8-16H,6-7H2,1-5H3,(H,17,18)/t8?,9?,10-,11+,12-,13?,14?/m1/s1.
What are the key properties of 2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate?
2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate has a molecular weight of 404.35 g/mol, XLogP of -1.07, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 118407888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).