[6-[2,3-di(hexadec-8-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C41H74O12S — CID 162789563

IUPAC[6-[2,3-di(hexadec-8-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESCCCCCCCC=CCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCC=CCCCCCCC
InChIInChI=1S/C41H74O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,34-35,38-41,44-46H,3-14,19-33H2,1-2H3,(H,47,48,49)
InChIKeyJAJQHMCAOZKADN-UHFFFAOYSA-N
MW791.10 g/mol
LogP7.67
Rot. Bonds34

About [6-[2,3-di(hexadec-8-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[6-[2,3-di(hexadec-8-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 162789563) has the molecular formula C41H74O12S and a molecular weight of 791.10 g/mol. Its IUPAC name is [6-[2,3-di(hexadec-8-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[6-[2,3-di(hexadec-8-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
PubChem CID162789563
Molecular FormulaC41H74O12S
Molecular Weight791.10 g/mol
Exact Mass790.49
IUPAC Name[6-[2,3-di(hexadec-8-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESCCCCCCCC=CCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCC=CCCCCCCC
InChIInChI=1S/C41H74O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,34-35,38-41,44-46H,3-14,19-33H2,1-2H3,(H,47,48,49)
InChIKeyJAJQHMCAOZKADN-UHFFFAOYSA-N
XLogP7.67
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.10
LogP ≤ 57.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,6S)-6-[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-nonadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134758573
[(2S,3S,6S)-6-[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134780353
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(E)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134760915
[(2S,3S,6S)-6-[(2S)-2-docosanoyloxy-3-[(E)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134751502
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(E)-icos-11-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134777652
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-octadec-7-enoyl]oxy-3-undecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134735215
[(2S,3S,6S)-6-[(2S)-2-decanoyloxy-3-[(E)-octadec-7-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134755840
[3,4,5-trihydroxy-6-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
CID 138190299
[6-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 138276102
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-icos-13-enoyl]oxy-3-octadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134768667
[(2S,3S,6S)-6-[(2S)-2-hexacosanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134766809
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(E)-octadec-6-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134783800

Frequently Asked Questions

What is the IUPAC name of [6-[2,3-di(hexadec-8-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The IUPAC name of [6-[2,3-di(hexadec-8-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 162789563) is [6-[2,3-di(hexadec-8-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [6-[2,3-di(hexadec-8-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The canonical SMILES for [6-[2,3-di(hexadec-8-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCCCCC=CCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCC=CCCCCCCC.
What is the InChIKey of [6-[2,3-di(hexadec-8-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The InChIKey is JAJQHMCAOZKADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,34-35,38-41,44-46H,3-14,19-33H2,1-2H3,(H,47,48,49).
What are the key properties of [6-[2,3-di(hexadec-8-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
[6-[2,3-di(hexadec-8-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 791.10 g/mol, XLogP of 7.67, 34 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2,3-di(hexadec-8-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 162789563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).