[(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate

C43H82O8 — CID 142375402

IUPAC[(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H]([C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H](C=O)OC)[C@H](O)CO
InChIInChI=1S/C43H82O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(47)50-42(38(46)36-44)43(39(37-45)49-3)51-41(48)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-39,42-44,46H,4-36H2,1-3H3/t38-,39+,42-,43-/m1/s1
InChIKeyZAIYIWBUCKLOMX-VNIRARQNSA-N
MW727.12 g/mol
LogP10.90
Rot. Bonds40

About [(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate

[(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate (PubChem CID 142375402) has the molecular formula C43H82O8 and a molecular weight of 727.12 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate
PubChem CID142375402
Molecular FormulaC43H82O8
Molecular Weight727.12 g/mol
Exact Mass726.60
IUPAC Name[(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H]([C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H](C=O)OC)[C@H](O)CO
InChIInChI=1S/C43H82O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(47)50-42(38(46)36-44)43(39(37-45)49-3)51-41(48)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-39,42-44,46H,4-36H2,1-3H3/t38-,39+,42-,43-/m1/s1
InChIKeyZAIYIWBUCKLOMX-VNIRARQNSA-N
XLogP10.90
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.12
LogP ≤ 510.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate
CID 54080902
[(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate
CID 54323669
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396
1,2,3-trihydroxypropyl heptadecanoate
CID 140728349
1,2,3-trihydroxypropyl heptanoate
CID 140504504
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate
CID 54046755
1,2,3-trihydroxypropyl octadec-9-enoate
CID 54315140
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
[(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate
CID 91085686
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate
CID 57481111
2,4-dimethylpentan-3-yl decanoate
CID 58052157
[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate
CID 91272462

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate?
The IUPAC name of [(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate (CID 142375402) is [(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate?
The canonical SMILES for [(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H]([C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H](C=O)OC)[C@H](O)CO.
What is the InChIKey of [(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate?
The InChIKey is ZAIYIWBUCKLOMX-VNIRARQNSA-N. The full InChI is InChI=1S/C43H82O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(47)50-42(38(46)36-44)43(39(37-45)49-3)51-41(48)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-39,42-44,46H,4-36H2,1-3H3/t38-,39+,42-,43-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate?
[(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate has a molecular weight of 727.12 g/mol, XLogP of 10.90, 40 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate is sourced from PubChem (CID 142375402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).