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

C37H70O12S — CID 14463142

IUPAC[6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C37H70O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(38)46-27-30(48-33(39)26-24-22-20-18-16-14-12-10-8-6-4-2)28-47-37-36(42)35(41)34(40)31(49-37)29-50(43,44)45/h30-31,34-37,40-42H,3-29H2,1-2H3,(H,43,44,45)
InChIKeyQYYCNBNXSCGWDD-UHFFFAOYSA-N
MW739.02 g/mol
LogP6.56
Rot. Bonds32

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

[6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 14463142) has the molecular formula C37H70O12S and a molecular weight of 739.02 g/mol. Its IUPAC name is [6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
PubChem CID14463142
Molecular FormulaC37H70O12S
Molecular Weight739.02 g/mol
Exact Mass738.46
IUPAC Name[6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C37H70O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(38)46-27-30(48-33(39)26-24-22-20-18-16-14-12-10-8-6-4-2)28-47-37-36(42)35(41)34(40)31(49-37)29-50(43,44)45/h30-31,34-37,40-42H,3-29H2,1-2H3,(H,43,44,45)
InChIKeyQYYCNBNXSCGWDD-UHFFFAOYSA-N
XLogP6.56
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.02
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Sulfoquinovosyl dipalmitoyl glyceride
CID 159321
sodium [(2S,3S,4S,5R,6S)-6-[2,3-di(octadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
CID 23719635
Monogalactosyldiacylglycerol-palmitoyl
CID 10462651
(2S)-2,3-Bis((1-oxohexadecyl)oxy)propyl 6-deoxy-6-sulfo-alpha-D-glucopyranoside
CID 481096
[3-octadecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate
CID 11115421
sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(hexanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
CID 45267619
sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(octadecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
CID 45271018
[3-dodecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate
CID 45271872
sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(dodecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
CID 45272737
sodium [(2S,3S,4S,5R,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
CID 44593359
Acremomannolipin A
CID 71474139
sodium [(2S,3S,4S,5R,6R)-6-[2,3-di(octadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
CID 23707291

Frequently Asked Questions

What is the IUPAC name of [6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The IUPAC name of [6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 14463142) is [6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The canonical SMILES for [6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The InChIKey is QYYCNBNXSCGWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(38)46-27-30(48-33(39)26-24-22-20-18-16-14-12-10-8-6-4-2)28-47-37-36(42)35(41)34(40)31(49-37)29-50(43,44)45/h30-31,34-37,40-42H,3-29H2,1-2H3,(H,43,44,45).
What are the key properties of [6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
[6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 739.02 g/mol, XLogP of 6.56, 32 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 14463142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).