(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl decanoate

C23H44O5S — CID 593100

IUPAC(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl decanoate
SMILESCCCCCCCCCC(=O)OCC1OC(SCCCCCCCC)C(O)C1O
InChIInChI=1S/C23H44O5S/c1-3-5-7-9-11-12-14-16-20(24)27-18-19-21(25)22(26)23(28-19)29-17-15-13-10-8-6-4-2/h19,21-23,25-26H,3-18H2,1-2H3
InChIKeyLPHJTXCAJKXXHE-UHFFFAOYSA-N
MW432.67 g/mol
LogP5.21
Rot. Bonds18

About (3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl decanoate

(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl decanoate (PubChem CID 593100) has the molecular formula C23H44O5S and a molecular weight of 432.67 g/mol. Its IUPAC name is (3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl decanoate.

Molecular Properties

Compound Name(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl decanoate
PubChem CID593100
Molecular FormulaC23H44O5S
Molecular Weight432.67 g/mol
Exact Mass432.29
IUPAC Name(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl decanoate
SMILESCCCCCCCCCC(=O)OCC1OC(SCCCCCCCC)C(O)C1O
InChIInChI=1S/C23H44O5S/c1-3-5-7-9-11-12-14-16-20(24)27-18-19-21(25)22(26)23(28-19)29-17-15-13-10-8-6-4-2/h19,21-23,25-26H,3-18H2,1-2H3
InChIKeyLPHJTXCAJKXXHE-UHFFFAOYSA-N
XLogP5.21
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.67
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl tetradecanoate
CID 118561897
[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
CID 101360009
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dodecanoate
CID 10193765
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate
CID 102094451
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl octanoate
CID 122216450
[(2R,3S,4S,5R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl decanoate
CID 67843310
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 10860995
(3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67114130
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol
CID 125463194

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl decanoate?
The IUPAC name of (3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl decanoate (CID 593100) is (3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl decanoate.
What is the SMILES notation for (3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl decanoate?
The canonical SMILES for (3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl decanoate is CCCCCCCCCC(=O)OCC1OC(SCCCCCCCC)C(O)C1O.
What is the InChIKey of (3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl decanoate?
The InChIKey is LPHJTXCAJKXXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5S/c1-3-5-7-9-11-12-14-16-20(24)27-18-19-21(25)22(26)23(28-19)29-17-15-13-10-8-6-4-2/h19,21-23,25-26H,3-18H2,1-2H3.
What are the key properties of (3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl decanoate?
(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl decanoate has a molecular weight of 432.67 g/mol, XLogP of 5.21, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl decanoate is sourced from PubChem (CID 593100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).