(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol

C15H30O5S — CID 11688375

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol
SMILESCCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H30O5S/c1-2-3-4-5-6-7-8-9-21-15-14(19)13(18)12(17)11(10-16)20-15/h11-19H,2-10H2,1H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyHICSQFRUQXWIGI-QMIVOQANSA-N
MW322.47 g/mol
LogP1.27
Rot. Bonds10

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol (PubChem CID 11688375) has the molecular formula C15H30O5S and a molecular weight of 322.47 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol
PubChem CID11688375
Molecular FormulaC15H30O5S
Molecular Weight322.47 g/mol
Exact Mass322.18
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol
SMILESCCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H30O5S/c1-2-3-4-5-6-7-8-9-21-15-14(19)13(18)12(17)11(10-16)20-15/h11-19H,2-10H2,1H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyHICSQFRUQXWIGI-QMIVOQANSA-N
XLogP1.27
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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,5R,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol (CID 11688375) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol is CCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol?
The InChIKey is HICSQFRUQXWIGI-QMIVOQANSA-N. The full InChI is InChI=1S/C15H30O5S/c1-2-3-4-5-6-7-8-9-21-15-14(19)13(18)12(17)11(10-16)20-15/h11-19H,2-10H2,1H3/t11-,12-,13+,14-,15+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol has a molecular weight of 322.47 g/mol, XLogP of 1.27, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 11688375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).