[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 3,7-dimethyloct-6-enyl phosphate

C15H28O8P- — CID 102193562

IUPAC[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 3,7-dimethyloct-6-enyl phosphate
SMILESCC(C)=CCCC(C)CCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H29O8P/c1-10(2)5-4-6-11(3)7-8-21-24(19,20)23-15-14(18)13(17)12(9-16)22-15/h5,11-18H,4,6-9H2,1-3H3,(H,19,20)/p-1/t11?,12-,13-,14+,15+/m1/s1
InChIKeyKYKJKAHTFOGNBN-IWNKAIHXSA-M
MW367.36 g/mol
LogP0.70
Rot. Bonds10

About [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 3,7-dimethyloct-6-enyl phosphate

[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 3,7-dimethyloct-6-enyl phosphate (PubChem CID 102193562) has the molecular formula C15H28O8P- and a molecular weight of 367.36 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 3,7-dimethyloct-6-enyl phosphate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 3,7-dimethyloct-6-enyl phosphate
PubChem CID102193562
Molecular FormulaC15H28O8P-
Molecular Weight367.36 g/mol
Exact Mass367.15
IUPAC Name[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 3,7-dimethyloct-6-enyl phosphate
SMILESCC(C)=CCCC(C)CCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H29O8P/c1-10(2)5-4-6-11(3)7-8-21-24(19,20)23-15-14(18)13(17)12(9-16)22-15/h5,11-18H,4,6-9H2,1-3H3,(H,19,20)/p-1/t11?,12-,13-,14+,15+/m1/s1
InChIKeyKYKJKAHTFOGNBN-IWNKAIHXSA-M
XLogP0.70
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 3,7-dimethyloct-6-enyl phosphate with MolForge

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Related Compounds

[(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaenyl] [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 146037030
[[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 90664072
[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 56940678
4,8,12,16,20-pentamethylpentacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 101164303
4,8,12,16,20-pentamethylheptacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 101164301
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
CID 45479346
[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaenoxy]-oxidophosphoryl] phosphate
CID 146037192
2-[2-(3,7-dimethyloct-6-enoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 131751330
[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,7,11-trimethyldodeca-6,10-dienyl hydrogen phosphate
CID 3386157
[oxido-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl] [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] phosphate
CID 50909868
2,6-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid
CID 73043107
bis[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaenoxy]phosphoryl] phosphate
CID 177496644

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 3,7-dimethyloct-6-enyl phosphate?
The IUPAC name of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 3,7-dimethyloct-6-enyl phosphate (CID 102193562) is [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 3,7-dimethyloct-6-enyl phosphate.
What is the SMILES notation for [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 3,7-dimethyloct-6-enyl phosphate?
The canonical SMILES for [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 3,7-dimethyloct-6-enyl phosphate is CC(C)=CCCC(C)CCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 3,7-dimethyloct-6-enyl phosphate?
The InChIKey is KYKJKAHTFOGNBN-IWNKAIHXSA-M. The full InChI is InChI=1S/C15H29O8P/c1-10(2)5-4-6-11(3)7-8-21-24(19,20)23-15-14(18)13(17)12(9-16)22-15/h5,11-18H,4,6-9H2,1-3H3,(H,19,20)/p-1/t11?,12-,13-,14+,15+/m1/s1.
What are the key properties of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 3,7-dimethyloct-6-enyl phosphate?
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 3,7-dimethyloct-6-enyl phosphate has a molecular weight of 367.36 g/mol, XLogP of 0.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 3,7-dimethyloct-6-enyl phosphate is sourced from PubChem (CID 102193562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).