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

C18H34O5S — CID 559070

IUPAC(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl pentanoate
SMILESCCCCCCCCSC1OC(COC(=O)CCCC)C(O)C1O
InChIInChI=1S/C18H34O5S/c1-3-5-7-8-9-10-12-24-18-17(21)16(20)14(23-18)13-22-15(19)11-6-4-2/h14,16-18,20-21H,3-13H2,1-2H3
InChIKeyRKKOZPPBRSJSCL-UHFFFAOYSA-N
MW362.53 g/mol
LogP3.26
Rot. Bonds13

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

(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl pentanoate (PubChem CID 559070) has the molecular formula C18H34O5S and a molecular weight of 362.53 g/mol. Its IUPAC name is (3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl pentanoate.

Molecular Properties

Compound Name(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl pentanoate
PubChem CID559070
Molecular FormulaC18H34O5S
Molecular Weight362.53 g/mol
Exact Mass362.21
IUPAC Name(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl pentanoate
SMILESCCCCCCCCSC1OC(COC(=O)CCCC)C(O)C1O
InChIInChI=1S/C18H34O5S/c1-3-5-7-8-9-10-12-24-18-17(21)16(20)14(23-18)13-22-15(19)11-6-4-2/h14,16-18,20-21H,3-13H2,1-2H3
InChIKeyRKKOZPPBRSJSCL-UHFFFAOYSA-N
XLogP3.26
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.53
LogP ≤ 53.26
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

[(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate
CID 91141452
ethyl 3,6-di-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129734042
beta-l-Rhamnofuranoside, 5-O-acetyl-thio-octyl-
CID 537841
Octyl 5-O-pentanoyl-1-thiopentofuranoside
CID 91698616
Octyl 5-O-decanoyl-1-thiopentofuranoside
CID 91721680
methyl 12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyldodecanoate
CID 54406289
3-[3-(1-Dodecanoyloxy-3-hydroxypropan-2-yl)oxy-3-oxopropyl]sulfanylpropanoic acid
CID 54548485
[(2R)-1-(12-acetylsulfanyldodecanoyloxy)-3-hydroxypropan-2-yl] tridecanoate
CID 59521535
[(2R)-3-hydroxy-2-tridecanoyloxypropyl] 13-acetylsulfanyltridecanoate
CID 59521903
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] 12-acetylsulfanyldodecanoate
CID 59522206
methyl 12-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyldodecanoate
CID 67582538
1,3-Dihydroxypropan-2-yl 3-octadecylsulfanylpropanoate
CID 87182789

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl pentanoate?
The IUPAC name of (3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl pentanoate (CID 559070) is (3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl pentanoate.
What is the SMILES notation for (3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl pentanoate?
The canonical SMILES for (3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl pentanoate is CCCCCCCCSC1OC(COC(=O)CCCC)C(O)C1O.
What is the InChIKey of (3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl pentanoate?
The InChIKey is RKKOZPPBRSJSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5S/c1-3-5-7-8-9-10-12-24-18-17(21)16(20)14(23-18)13-22-15(19)11-6-4-2/h14,16-18,20-21H,3-13H2,1-2H3.
What are the key properties of (3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl pentanoate?
(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)methyl pentanoate has a molecular weight of 362.53 g/mol, XLogP of 3.26, 13 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 pentanoate is sourced from PubChem (CID 559070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).