2,3-bis[(9-hydroxy-10-methoxyoctadecanoyl)oxy]propyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate

C61H118O14 — CID 101216333

IUPAC2,3-bis[(9-hydroxy-10-methoxyoctadecanoyl)oxy]propyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate
SMILESCCCCCCCCC(OC)C(O)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)C(CC(O)C(CCCCC)OC)OC)OC(=O)CCCCCCCC(O)C(CCCCCCCC)OC
InChIInChI=1S/C61H118O14/c1-8-11-14-16-24-33-42-55(69-4)51(62)38-30-21-18-26-35-44-59(66)73-48-50(75-61(68)46-37-28-20-22-31-39-52(63)56(70-5)43-34-25-17-15-12-9-2)49-74-60(67)45-36-27-19-23-32-40-53(64)58(72-7)47-54(65)57(71-6)41-29-13-10-3/h50-58,62-65H,8-49H2,1-7H3
InChIKeyIIIJFZHEPGASLO-UHFFFAOYSA-N
MW1075.60 g/mol
LogP13.15
Rot. Bonds57

About 2,3-bis[(9-hydroxy-10-methoxyoctadecanoyl)oxy]propyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate

2,3-bis[(9-hydroxy-10-methoxyoctadecanoyl)oxy]propyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate (PubChem CID 101216333) has the molecular formula C61H118O14 and a molecular weight of 1075.60 g/mol. Its IUPAC name is 2,3-bis[(9-hydroxy-10-methoxyoctadecanoyl)oxy]propyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate.

Molecular Properties

Compound Name2,3-bis[(9-hydroxy-10-methoxyoctadecanoyl)oxy]propyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate
PubChem CID101216333
Molecular FormulaC61H118O14
Molecular Weight1075.60 g/mol
Exact Mass1074.85
IUPAC Name2,3-bis[(9-hydroxy-10-methoxyoctadecanoyl)oxy]propyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate
SMILESCCCCCCCCC(OC)C(O)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)C(CC(O)C(CCCCC)OC)OC)OC(=O)CCCCCCCC(O)C(CCCCCCCC)OC
InChIInChI=1S/C61H118O14/c1-8-11-14-16-24-33-42-55(69-4)51(62)38-30-21-18-26-35-44-59(66)73-48-50(75-61(68)46-37-28-20-22-31-39-52(63)56(70-5)43-34-25-17-15-12-9-2)49-74-60(67)45-36-27-19-23-32-40-53(64)58(72-7)47-54(65)57(71-6)41-29-13-10-3/h50-58,62-65H,8-49H2,1-7H3
InChIKeyIIIJFZHEPGASLO-UHFFFAOYSA-N
XLogP13.15
TPSA196.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds57
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.60
LogP ≤ 513.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

2,3-di(hexadecanoyloxy)propyl 9-hydroxy-10-methoxy-11-methyloctadecanoate
CID 123649999
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828
[(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131812021
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(9-hydroxy-10-methoxyoctadecanoyl)oxy]propyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate?
The IUPAC name of 2,3-bis[(9-hydroxy-10-methoxyoctadecanoyl)oxy]propyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate (CID 101216333) is 2,3-bis[(9-hydroxy-10-methoxyoctadecanoyl)oxy]propyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate.
What is the SMILES notation for 2,3-bis[(9-hydroxy-10-methoxyoctadecanoyl)oxy]propyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate?
The canonical SMILES for 2,3-bis[(9-hydroxy-10-methoxyoctadecanoyl)oxy]propyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate is CCCCCCCCC(OC)C(O)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)C(CC(O)C(CCCCC)OC)OC)OC(=O)CCCCCCCC(O)C(CCCCCCCC)OC.
What is the InChIKey of 2,3-bis[(9-hydroxy-10-methoxyoctadecanoyl)oxy]propyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate?
The InChIKey is IIIJFZHEPGASLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H118O14/c1-8-11-14-16-24-33-42-55(69-4)51(62)38-30-21-18-26-35-44-59(66)73-48-50(75-61(68)46-37-28-20-22-31-39-52(63)56(70-5)43-34-25-17-15-12-9-2)49-74-60(67)45-36-27-19-23-32-40-53(64)58(72-7)47-54(65)57(71-6)41-29-13-10-3/h50-58,62-65H,8-49H2,1-7H3.
What are the key properties of 2,3-bis[(9-hydroxy-10-methoxyoctadecanoyl)oxy]propyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate?
2,3-bis[(9-hydroxy-10-methoxyoctadecanoyl)oxy]propyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate has a molecular weight of 1075.60 g/mol, XLogP of 13.15, 57 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(9-hydroxy-10-methoxyoctadecanoyl)oxy]propyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate is sourced from PubChem (CID 101216333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).