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

C24H42O10S — CID 101326533

IUPAC3-(hydroxymethyl)-6,9-dioxo-3-(pentadecanoyloxymethyl)-1,5-dioxonane-7-sulfonic acid
SMILESCCCCCCCCCCCCCCC(=O)OCC1(CO)COC(=O)CC(S(=O)(=O)O)C(=O)OC1
InChIInChI=1S/C24H42O10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(26)32-17-24(16-25)18-33-22(27)15-20(35(29,30)31)23(28)34-19-24/h20,25H,2-19H2,1H3,(H,29,30,31)
InChIKeyGZFAVRSETMLPAV-UHFFFAOYSA-N
MW522.66 g/mol
LogP3.35
Rot. Bonds17

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

3-(hydroxymethyl)-6,9-dioxo-3-(pentadecanoyloxymethyl)-1,5-dioxonane-7-sulfonic acid (PubChem CID 101326533) has the molecular formula C24H42O10S and a molecular weight of 522.66 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6,9-dioxo-3-(pentadecanoyloxymethyl)-1,5-dioxonane-7-sulfonic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-6,9-dioxo-3-(pentadecanoyloxymethyl)-1,5-dioxonane-7-sulfonic acid
PubChem CID101326533
Molecular FormulaC24H42O10S
Molecular Weight522.66 g/mol
Exact Mass522.25
IUPAC Name3-(hydroxymethyl)-6,9-dioxo-3-(pentadecanoyloxymethyl)-1,5-dioxonane-7-sulfonic acid
SMILESCCCCCCCCCCCCCCC(=O)OCC1(CO)COC(=O)CC(S(=O)(=O)O)C(=O)OC1
InChIInChI=1S/C24H42O10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(26)32-17-24(16-25)18-33-22(27)15-20(35(29,30)31)23(28)34-19-24/h20,25H,2-19H2,1H3,(H,29,30,31)
InChIKeyGZFAVRSETMLPAV-UHFFFAOYSA-N
XLogP3.35
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.66
LogP ≤ 53.35
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-(docosanoyloxymethyl)-3-(hydroxymethyl)-6,9-dioxo-1,5-dioxonane-7-sulfonic acid
CID 101326540
[(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-(hydroxymethyl)-6,9-dioxo-3-(pentadecanoyloxymethyl)-1,5-dioxonane-7-sulfonic acid?
The IUPAC name of 3-(hydroxymethyl)-6,9-dioxo-3-(pentadecanoyloxymethyl)-1,5-dioxonane-7-sulfonic acid (CID 101326533) is 3-(hydroxymethyl)-6,9-dioxo-3-(pentadecanoyloxymethyl)-1,5-dioxonane-7-sulfonic acid.
What is the SMILES notation for 3-(hydroxymethyl)-6,9-dioxo-3-(pentadecanoyloxymethyl)-1,5-dioxonane-7-sulfonic acid?
The canonical SMILES for 3-(hydroxymethyl)-6,9-dioxo-3-(pentadecanoyloxymethyl)-1,5-dioxonane-7-sulfonic acid is CCCCCCCCCCCCCCC(=O)OCC1(CO)COC(=O)CC(S(=O)(=O)O)C(=O)OC1.
What is the InChIKey of 3-(hydroxymethyl)-6,9-dioxo-3-(pentadecanoyloxymethyl)-1,5-dioxonane-7-sulfonic acid?
The InChIKey is GZFAVRSETMLPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(26)32-17-24(16-25)18-33-22(27)15-20(35(29,30)31)23(28)34-19-24/h20,25H,2-19H2,1H3,(H,29,30,31).
What are the key properties of 3-(hydroxymethyl)-6,9-dioxo-3-(pentadecanoyloxymethyl)-1,5-dioxonane-7-sulfonic acid?
3-(hydroxymethyl)-6,9-dioxo-3-(pentadecanoyloxymethyl)-1,5-dioxonane-7-sulfonic acid has a molecular weight of 522.66 g/mol, XLogP of 3.35, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6,9-dioxo-3-(pentadecanoyloxymethyl)-1,5-dioxonane-7-sulfonic acid is sourced from PubChem (CID 101326533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).