[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-pentoxy-6-phosphonooxyhexyl] dihydrogen phosphate

C11H26O12P2 — CID 70689613

IUPAC[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-pentoxy-6-phosphonooxyhexyl] dihydrogen phosphate
SMILESCCCCCO[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C11H26O12P2/c1-2-3-4-5-21-9(7-23-25(18,19)20)11(14)10(13)8(12)6-22-24(15,16)17/h8-14H,2-7H2,1H3,(H2,15,16,17)(H2,18,19,20)/t8-,9-,10-,11-/m1/s1
InChIKeyJVJACORASAJWCM-GWOFURMSSA-N
MW412.27 g/mol
LogP-1.14
Rot. Bonds14

About [(2R,3R,4S,5R)-2,3,4-trihydroxy-5-pentoxy-6-phosphonooxyhexyl] dihydrogen phosphate

[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-pentoxy-6-phosphonooxyhexyl] dihydrogen phosphate (PubChem CID 70689613) has the molecular formula C11H26O12P2 and a molecular weight of 412.27 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2,3,4-trihydroxy-5-pentoxy-6-phosphonooxyhexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-pentoxy-6-phosphonooxyhexyl] dihydrogen phosphate
PubChem CID70689613
Molecular FormulaC11H26O12P2
Molecular Weight412.27 g/mol
Exact Mass412.09
IUPAC Name[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-pentoxy-6-phosphonooxyhexyl] dihydrogen phosphate
SMILESCCCCCO[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C11H26O12P2/c1-2-3-4-5-21-9(7-23-25(18,19)20)11(14)10(13)8(12)6-22-24(15,16)17/h8-14H,2-7H2,1H3,(H2,15,16,17)(H2,18,19,20)/t8-,9-,10-,11-/m1/s1
InChIKeyJVJACORASAJWCM-GWOFURMSSA-N
XLogP-1.14
TPSA203.44 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.27
LogP ≤ 5-1.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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

2-amino-4-dodecoxy-5-hydroxy-6-phosphonooxyhexanoic acid
CID 88648463
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
[(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-(pentylamino)hexyl] dihydrogen phosphate
CID 87576954
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
(3-chloro-2-hydroxypentadecyl) dihydrogen phosphate
CID 57241629
[(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3-trihydroxy-4-phosphonooxybutyl]heptyl] dihydrogen phosphate
CID 70691741
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate
CID 132606689
[(2R,3S,4R,5S)-2,3,4,6-tetrahydroxy-5-(pentanoylamino)hexyl] dihydrogen phosphate
CID 504709

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2,3,4-trihydroxy-5-pentoxy-6-phosphonooxyhexyl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5R)-2,3,4-trihydroxy-5-pentoxy-6-phosphonooxyhexyl] dihydrogen phosphate (CID 70689613) is [(2R,3R,4S,5R)-2,3,4-trihydroxy-5-pentoxy-6-phosphonooxyhexyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5R)-2,3,4-trihydroxy-5-pentoxy-6-phosphonooxyhexyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5R)-2,3,4-trihydroxy-5-pentoxy-6-phosphonooxyhexyl] dihydrogen phosphate is CCCCCO[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R,3R,4S,5R)-2,3,4-trihydroxy-5-pentoxy-6-phosphonooxyhexyl] dihydrogen phosphate?
The InChIKey is JVJACORASAJWCM-GWOFURMSSA-N. The full InChI is InChI=1S/C11H26O12P2/c1-2-3-4-5-21-9(7-23-25(18,19)20)11(14)10(13)8(12)6-22-24(15,16)17/h8-14H,2-7H2,1H3,(H2,15,16,17)(H2,18,19,20)/t8-,9-,10-,11-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2,3,4-trihydroxy-5-pentoxy-6-phosphonooxyhexyl] dihydrogen phosphate?
[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-pentoxy-6-phosphonooxyhexyl] dihydrogen phosphate has a molecular weight of 412.27 g/mol, XLogP of -1.14, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2,3,4-trihydroxy-5-pentoxy-6-phosphonooxyhexyl] dihydrogen phosphate is sourced from PubChem (CID 70689613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).