[3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate

C48H92O10 — CID 118408449

IUPAC[3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC(O)CO)COC(=O)CCCCCCCC(O)C(O)CCCCCCCC
InChIInChI=1S/C48H92O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-24-32-38-48(55)58-43(40-56-46(53)36-30-25-19-21-27-33-42(50)39-49)41-57-47(54)37-31-26-20-23-29-35-45(52)44(51)34-28-22-10-8-6-4-2/h42-45,49-52H,3-41H2,1-2H3
InChIKeyOKKGOJYSLISISN-UHFFFAOYSA-N
MW829.25 g/mol
LogP11.14
Rot. Bonds45

About [3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate

[3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate (PubChem CID 118408449) has the molecular formula C48H92O10 and a molecular weight of 829.25 g/mol. Its IUPAC name is [3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate.

Molecular Properties

Compound Name[3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate
PubChem CID118408449
Molecular FormulaC48H92O10
Molecular Weight829.25 g/mol
Exact Mass828.67
IUPAC Name[3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC(O)CO)COC(=O)CCCCCCCC(O)C(O)CCCCCCCC
InChIInChI=1S/C48H92O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-24-32-38-48(55)58-43(40-56-46(53)36-30-25-19-21-27-33-42(50)39-49)41-57-47(54)37-31-26-20-23-29-35-45(52)44(51)34-28-22-10-8-6-4-2/h42-45,49-52H,3-41H2,1-2H3
InChIKeyOKKGOJYSLISISN-UHFFFAOYSA-N
XLogP11.14
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds45
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.25
LogP ≤ 511.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(9,10-dihydroxydecanoyloxy)-2-hexadecanoyloxypropyl] 9,10-dihydroxyhexadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyheptadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-hexadecanoyloxypropyl] heptadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-octadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-pentadecanoyloxypropyl] 9,10-dihydroxyheptadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-tridecanoyloxypropyl] 9,10-dihydroxyheptadecanoate
CID 158044704
bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate
CID 174957733
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate
CID 102476861
[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate
CID 72547310
[(2R)-2-decanoyloxy-3-octadecanoyloxypropyl] henicosanoate
CID 131772227
[(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate
CID 131816121
[(2S)-2-dodecanoyloxy-3-tridecanoyloxypropyl] pentadecanoate
CID 131804978
[(2S)-1-hexadecanoyloxy-3-nonadecanoyloxypropan-2-yl] henicosanoate
CID 131813040
[(2S)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] heptadecanoate
CID 131778995
2,3-di(octanoyloxy)propyl octanoate
CID 87154067
[(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate
CID 131804771
[(2R)-2,3-di(tetradecanoyloxy)propyl] heptadecanoate
CID 56936555

Frequently Asked Questions

What is the IUPAC name of [3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate?
The IUPAC name of [3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate (CID 118408449) is [3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate.
What is the SMILES notation for [3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate?
The canonical SMILES for [3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate is CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC(O)CO)COC(=O)CCCCCCCC(O)C(O)CCCCCCCC.
What is the InChIKey of [3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate?
The InChIKey is OKKGOJYSLISISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-24-32-38-48(55)58-43(40-56-46(53)36-30-25-19-21-27-33-42(50)39-49)41-57-47(54)37-31-26-20-23-29-35-45(52)44(51)34-28-22-10-8-6-4-2/h42-45,49-52H,3-41H2,1-2H3.
What are the key properties of [3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate?
[3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate has a molecular weight of 829.25 g/mol, XLogP of 11.14, 45 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate is sourced from PubChem (CID 118408449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).