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

C20H38O10S — CID 86290234

IUPAC(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
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/t11-,12-,13-,14-,15+,16-,17+,18-,19+,20+/m1/s1
InChIKeyJHBBNAKIOKQRJS-AIIAIXEESA-N
MW470.58 g/mol
LogP-1.30
Rot. Bonds12

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

(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 86290234) has the molecular formula C20H38O10S and a molecular weight of 470.58 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID86290234
Molecular FormulaC20H38O10S
Molecular Weight470.58 g/mol
Exact Mass470.22
IUPAC Name(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
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/t11-,12-,13-,14-,15+,16-,17+,18-,19+,20+/m1/s1
InChIKeyJHBBNAKIOKQRJS-AIIAIXEESA-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 (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 86290234) is (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JHBBNAKIOKQRJS-AIIAIXEESA-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/t11-,12-,13-,14-,15+,16-,17+,18-,19+,20+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-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 (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 86290234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).