3-(docosanoyloxymethyl)-3-(hydroxymethyl)-6,9-dioxo-1,5-dioxonane-7-sulfonic acid

C31H56O10S — CID 101326540

IUPAC3-(docosanoyloxymethyl)-3-(hydroxymethyl)-6,9-dioxo-1,5-dioxonane-7-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1(CO)COC(=O)CC(S(=O)(=O)O)C(=O)OC1
InChIInChI=1S/C31H56O10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(33)39-24-31(23-32)25-40-29(34)22-27(42(36,37)38)30(35)41-26-31/h27,32H,2-26H2,1H3,(H,36,37,38)
InChIKeyJEIQILORUVFLQM-UHFFFAOYSA-N
MW620.85 g/mol
LogP6.08
Rot. Bonds24

About 3-(docosanoyloxymethyl)-3-(hydroxymethyl)-6,9-dioxo-1,5-dioxonane-7-sulfonic acid

3-(docosanoyloxymethyl)-3-(hydroxymethyl)-6,9-dioxo-1,5-dioxonane-7-sulfonic acid (PubChem CID 101326540) has the molecular formula C31H56O10S and a molecular weight of 620.85 g/mol. Its IUPAC name is 3-(docosanoyloxymethyl)-3-(hydroxymethyl)-6,9-dioxo-1,5-dioxonane-7-sulfonic acid.

Molecular Properties

Compound Name3-(docosanoyloxymethyl)-3-(hydroxymethyl)-6,9-dioxo-1,5-dioxonane-7-sulfonic acid
PubChem CID101326540
Molecular FormulaC31H56O10S
Molecular Weight620.85 g/mol
Exact Mass620.36
IUPAC Name3-(docosanoyloxymethyl)-3-(hydroxymethyl)-6,9-dioxo-1,5-dioxonane-7-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1(CO)COC(=O)CC(S(=O)(=O)O)C(=O)OC1
InChIInChI=1S/C31H56O10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(33)39-24-31(23-32)25-40-29(34)22-27(42(36,37)38)30(35)41-26-31/h27,32H,2-26H2,1H3,(H,36,37,38)
InChIKeyJEIQILORUVFLQM-UHFFFAOYSA-N
XLogP6.08
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.85
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-6,9-dioxo-3-(pentadecanoyloxymethyl)-1,5-dioxonane-7-sulfonic acid
CID 101326533
[(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate
CID 129364425
[4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
CID 71248635
[4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate
CID 53420392
[4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
CID 70936310
[2-[3-(dimethylamino)propyl]-5-[[(Z)-octadec-9-enoyl]oxymethyl]-1,3-dioxan-5-yl]methyl (Z)-octadec-9-enoate
CID 177314962
[(4R)-4-methyl-2-phenyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
CID 98564890
(5-ethyl-1,3-dioxan-5-yl)methyl pentanoate
CID 130343670
(3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 23590122
[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
CID 10334978
1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
CID 91708141
hydroxymethyl nonanoate
CID 118275970

Frequently Asked Questions

What is the IUPAC name of 3-(docosanoyloxymethyl)-3-(hydroxymethyl)-6,9-dioxo-1,5-dioxonane-7-sulfonic acid?
The IUPAC name of 3-(docosanoyloxymethyl)-3-(hydroxymethyl)-6,9-dioxo-1,5-dioxonane-7-sulfonic acid (CID 101326540) is 3-(docosanoyloxymethyl)-3-(hydroxymethyl)-6,9-dioxo-1,5-dioxonane-7-sulfonic acid.
What is the SMILES notation for 3-(docosanoyloxymethyl)-3-(hydroxymethyl)-6,9-dioxo-1,5-dioxonane-7-sulfonic acid?
The canonical SMILES for 3-(docosanoyloxymethyl)-3-(hydroxymethyl)-6,9-dioxo-1,5-dioxonane-7-sulfonic acid is CCCCCCCCCCCCCCCCCCCCCC(=O)OCC1(CO)COC(=O)CC(S(=O)(=O)O)C(=O)OC1.
What is the InChIKey of 3-(docosanoyloxymethyl)-3-(hydroxymethyl)-6,9-dioxo-1,5-dioxonane-7-sulfonic acid?
The InChIKey is JEIQILORUVFLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(33)39-24-31(23-32)25-40-29(34)22-27(42(36,37)38)30(35)41-26-31/h27,32H,2-26H2,1H3,(H,36,37,38).
What are the key properties of 3-(docosanoyloxymethyl)-3-(hydroxymethyl)-6,9-dioxo-1,5-dioxonane-7-sulfonic acid?
3-(docosanoyloxymethyl)-3-(hydroxymethyl)-6,9-dioxo-1,5-dioxonane-7-sulfonic acid has a molecular weight of 620.85 g/mol, XLogP of 6.08, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(docosanoyloxymethyl)-3-(hydroxymethyl)-6,9-dioxo-1,5-dioxonane-7-sulfonic acid is sourced from PubChem (CID 101326540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).