[(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate

C19H40O14P2 — CID 163196948

IUPAC[(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
SMILESCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@H](O)CO
InChIInChI=1S/C19H40O14P2/c1-2-3-4-5-6-7-8-9-19(24)29-11-17(22)13-31-35(27,28)33-15-18(23)14-32-34(25,26)30-12-16(21)10-20/h16-18,20-23H,2-15H2,1H3,(H,25,26)(H,27,28)/t16-,17-,18+/m1/s1
InChIKeyHGKXJEJTYQBLOP-KURKYZTESA-N
MW554.46 g/mol
LogP1.01
Rot. Bonds23

About [(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate

[(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate (PubChem CID 163196948) has the molecular formula C19H40O14P2 and a molecular weight of 554.46 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate.

Molecular Properties

Compound Name[(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
PubChem CID163196948
Molecular FormulaC19H40O14P2
Molecular Weight554.46 g/mol
Exact Mass554.19
IUPAC Name[(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
SMILESCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@H](O)CO
InChIInChI=1S/C19H40O14P2/c1-2-3-4-5-6-7-8-9-19(24)29-11-17(22)13-31-35(27,28)33-15-18(23)14-32-34(25,26)30-12-16(21)10-20/h16-18,20-23H,2-15H2,1H3,(H,25,26)(H,27,28)/t16-,17-,18+/m1/s1
InChIKeyHGKXJEJTYQBLOP-KURKYZTESA-N
XLogP1.01
TPSA218.74 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 51.01
H-Bond Donors ≤ 56
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

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
CID 42607482
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate
CID 165275592
azane;[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 131675299
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate
CID 138147046
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate
CID 52927445
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate
CID 138295389
3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate
CID 130351819
[(2R)-2-hydroxy-3-[hydroxy(2-hydroxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 134310018
[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 8-(2-octylcyclopropyl)octanoate
CID 154573405
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] octadecanoate
CID 52927205
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] nonanoate
CID 162679656
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadecanoate
CID 52927161

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate?
The IUPAC name of [(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate (CID 163196948) is [(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate.
What is the SMILES notation for [(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate?
The canonical SMILES for [(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate is CCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@H](O)CO.
What is the InChIKey of [(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate?
The InChIKey is HGKXJEJTYQBLOP-KURKYZTESA-N. The full InChI is InChI=1S/C19H40O14P2/c1-2-3-4-5-6-7-8-9-19(24)29-11-17(22)13-31-35(27,28)33-15-18(23)14-32-34(25,26)30-12-16(21)10-20/h16-18,20-23H,2-15H2,1H3,(H,25,26)(H,27,28)/t16-,17-,18+/m1/s1.
What are the key properties of [(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate?
[(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate has a molecular weight of 554.46 g/mol, XLogP of 1.01, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate is sourced from PubChem (CID 163196948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).