[(2S)-1-hydroxy-3-pentoxypropan-2-yl] (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate

C14H31O17P3 — CID 87697892

IUPAC[(2S)-1-hydroxy-3-pentoxypropan-2-yl] (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate
SMILESCCCCCOC[C@H](CO)OP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O
InChIInChI=1S/C14H31O17P3/c1-2-3-4-5-27-7-8(6-15)28-34(25,26)31-12-9(16)10(17)13(29-32(19,20)21)14(11(12)18)30-33(22,23)24/h8-18H,2-7H2,1H3,(H,25,26)(H2,19,20,21)(H2,22,23,24)/t8-,9?,10?,11?,12?,13?,14?/m0/s1
InChIKeyWHYMOZHBYVETJS-JISXRMOGSA-N
MW564.31 g/mol
LogP-1.89
Rot. Bonds15

About [(2S)-1-hydroxy-3-pentoxypropan-2-yl] (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate

[(2S)-1-hydroxy-3-pentoxypropan-2-yl] (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate (PubChem CID 87697892) has the molecular formula C14H31O17P3 and a molecular weight of 564.31 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-pentoxypropan-2-yl] (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-pentoxypropan-2-yl] (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate
PubChem CID87697892
Molecular FormulaC14H31O17P3
Molecular Weight564.31 g/mol
Exact Mass564.08
IUPAC Name[(2S)-1-hydroxy-3-pentoxypropan-2-yl] (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate
SMILESCCCCCOC[C@H](CO)OP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O
InChIInChI=1S/C14H31O17P3/c1-2-3-4-5-27-7-8(6-15)28-34(25,26)31-12-9(16)10(17)13(29-32(19,20)21)14(11(12)18)30-33(22,23)24/h8-18H,2-7H2,1H3,(H,25,26)(H2,19,20,21)(H2,22,23,24)/t8-,9?,10?,11?,12?,13?,14?/m0/s1
InChIKeyWHYMOZHBYVETJS-JISXRMOGSA-N
XLogP-1.89
TPSA279.43 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.31
LogP ≤ 5-1.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate
CID 10395544
(1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate
CID 18943334
[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate
CID 102007253
[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate
CID 102007259
[(2S)-1-(hydroxymethoxy)-3-[hydroxy-[(2S,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59520722
[(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
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecoxypropan-2-yl] henicosanoate
CID 165212689
[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosoxypropan-2-yl] heptadecanoate
CID 52928463
[1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate
CID 165202295
[1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate
CID 165315308
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetracosoxypropan-2-yl] tridecanoate
CID 165217468

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-pentoxypropan-2-yl] (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate?
The IUPAC name of [(2S)-1-hydroxy-3-pentoxypropan-2-yl] (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate (CID 87697892) is [(2S)-1-hydroxy-3-pentoxypropan-2-yl] (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate.
What is the SMILES notation for [(2S)-1-hydroxy-3-pentoxypropan-2-yl] (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate?
The canonical SMILES for [(2S)-1-hydroxy-3-pentoxypropan-2-yl] (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate is CCCCCOC[C@H](CO)OP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O.
What is the InChIKey of [(2S)-1-hydroxy-3-pentoxypropan-2-yl] (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate?
The InChIKey is WHYMOZHBYVETJS-JISXRMOGSA-N. The full InChI is InChI=1S/C14H31O17P3/c1-2-3-4-5-27-7-8(6-15)28-34(25,26)31-12-9(16)10(17)13(29-32(19,20)21)14(11(12)18)30-33(22,23)24/h8-18H,2-7H2,1H3,(H,25,26)(H2,19,20,21)(H2,22,23,24)/t8-,9?,10?,11?,12?,13?,14?/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-pentoxypropan-2-yl] (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate?
[(2S)-1-hydroxy-3-pentoxypropan-2-yl] (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate has a molecular weight of 564.31 g/mol, XLogP of -1.89, 15 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-pentoxypropan-2-yl] (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 87697892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).