2-[4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C20H38O10S — CID 589363

IUPAC2-[4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCSC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C20H38O10S/c1-2-3-4-5-6-7-8-31-20-17(27)15(25)18(12(10-22)29-20)30-19-16(26)14(24)13(23)11(9-21)28-19/h11-27H,2-10H2,1H3
InChIKeyJHBBNAKIOKQRJS-UHFFFAOYSA-N
MW470.58 g/mol
LogP-1.30
Rot. Bonds12

About 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 589363) has the molecular formula C20H38O10S and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID589363
Molecular FormulaC20H38O10S
Molecular Weight470.58 g/mol
Exact Mass470.22
IUPAC Name2-[4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCSC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C20H38O10S/c1-2-3-4-5-6-7-8-31-20-17(27)15(25)18(12(10-22)29-20)30-19-16(26)14(24)13(23)11(9-21)28-19/h11-27H,2-10H2,1H3
InChIKeyJHBBNAKIOKQRJS-UHFFFAOYSA-N
XLogP-1.30
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500470.58
LogP ≤ 5-1.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 589363) is 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCSC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O.
What is the InChIKey of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JHBBNAKIOKQRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O10S/c1-2-3-4-5-6-7-8-31-20-17(27)15(25)18(12(10-22)29-20)30-19-16(26)14(24)13(23)11(9-21)28-19/h11-27H,2-10H2,1H3.
What are the key properties of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 470.58 g/mol, XLogP of -1.30, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 589363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).