[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate

C20H30O6S — CID 90112190

IUPAC[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Sc1ccccc1
InChIInChI=1S/C20H30O6S/c1-2-3-4-5-9-12-16(22)26-19-18(24)17(23)15(13-21)25-20(19)27-14-10-7-6-8-11-14/h6-8,10-11,15,17-21,23-24H,2-5,9,12-13H2,1H3/t15-,17-,18+,19+,20-/m1/s1
InChIKeyCSUGMZCGQWCWMP-LFZDHENXSA-N
MW398.52 g/mol
LogP2.49
Rot. Bonds10

About [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate

[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate (PubChem CID 90112190) has the molecular formula C20H30O6S and a molecular weight of 398.52 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate
PubChem CID90112190
Molecular FormulaC20H30O6S
Molecular Weight398.52 g/mol
Exact Mass398.18
IUPAC Name[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Sc1ccccc1
InChIInChI=1S/C20H30O6S/c1-2-3-4-5-9-12-16(22)26-19-18(24)17(23)15(13-21)25-20(19)27-14-10-7-6-8-11-14/h6-8,10-11,15,17-21,23-24H,2-5,9,12-13H2,1H3/t15-,17-,18+,19+,20-/m1/s1
InChIKeyCSUGMZCGQWCWMP-LFZDHENXSA-N
XLogP2.49
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate?
The IUPAC name of [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate (CID 90112190) is [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate.
What is the SMILES notation for [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate?
The canonical SMILES for [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate is CCCCCCCC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Sc1ccccc1.
What is the InChIKey of [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate?
The InChIKey is CSUGMZCGQWCWMP-LFZDHENXSA-N. The full InChI is InChI=1S/C20H30O6S/c1-2-3-4-5-9-12-16(22)26-19-18(24)17(23)15(13-21)25-20(19)27-14-10-7-6-8-11-14/h6-8,10-11,15,17-21,23-24H,2-5,9,12-13H2,1H3/t15-,17-,18+,19+,20-/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate?
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate has a molecular weight of 398.52 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate is sourced from PubChem (CID 90112190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).