2-[2-[1-(dithiolan-3-yl)heptadecan-6-yloxy]-2-oxoethyl]-2-hydroxybutanedioic acid

C26H46O7S2 — CID 87167697

IUPAC2-[2-[1-(dithiolan-3-yl)heptadecan-6-yloxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCC(CCCCCC1CCSS1)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H46O7S2/c1-2-3-4-5-6-7-8-9-11-14-21(15-12-10-13-16-22-17-18-34-35-22)33-24(29)20-26(32,25(30)31)19-23(27)28/h21-22,32H,2-20H2,1H3,(H,27,28)(H,30,31)
InChIKeyKSKQVQWVGBVBDS-UHFFFAOYSA-N
MW534.78 g/mol
LogP6.60
Rot. Bonds22

About 2-[2-[1-(dithiolan-3-yl)heptadecan-6-yloxy]-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[1-(dithiolan-3-yl)heptadecan-6-yloxy]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 87167697) has the molecular formula C26H46O7S2 and a molecular weight of 534.78 g/mol. Its IUPAC name is 2-[2-[1-(dithiolan-3-yl)heptadecan-6-yloxy]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[1-(dithiolan-3-yl)heptadecan-6-yloxy]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID87167697
Molecular FormulaC26H46O7S2
Molecular Weight534.78 g/mol
Exact Mass534.27
IUPAC Name2-[2-[1-(dithiolan-3-yl)heptadecan-6-yloxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCC(CCCCCC1CCSS1)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H46O7S2/c1-2-3-4-5-6-7-8-9-11-14-21(15-12-10-13-16-22-17-18-34-35-22)33-24(29)20-26(32,25(30)31)19-23(27)28/h21-22,32H,2-20H2,1H3,(H,27,28)(H,30,31)
InChIKeyKSKQVQWVGBVBDS-UHFFFAOYSA-N
XLogP6.60
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate
CID 171758255
1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate
CID 102136371
3-dodecyldithiolane
CID 89268246
3-nonyldithiolane;propyl hexanoate
CID 174853685
3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 171758209
2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid
CID 10208799
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 167434714
2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 170160343
2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174658303
[3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 101274225
tris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid
CID 173247388

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(dithiolan-3-yl)heptadecan-6-yloxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[1-(dithiolan-3-yl)heptadecan-6-yloxy]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 87167697) is 2-[2-[1-(dithiolan-3-yl)heptadecan-6-yloxy]-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[1-(dithiolan-3-yl)heptadecan-6-yloxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[1-(dithiolan-3-yl)heptadecan-6-yloxy]-2-oxoethyl]-2-hydroxybutanedioic acid is CCCCCCCCCCCC(CCCCCC1CCSS1)OC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[1-(dithiolan-3-yl)heptadecan-6-yloxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is KSKQVQWVGBVBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O7S2/c1-2-3-4-5-6-7-8-9-11-14-21(15-12-10-13-16-22-17-18-34-35-22)33-24(29)20-26(32,25(30)31)19-23(27)28/h21-22,32H,2-20H2,1H3,(H,27,28)(H,30,31).
What are the key properties of 2-[2-[1-(dithiolan-3-yl)heptadecan-6-yloxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[1-(dithiolan-3-yl)heptadecan-6-yloxy]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 534.78 g/mol, XLogP of 6.60, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(dithiolan-3-yl)heptadecan-6-yloxy]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 87167697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).