(2R,3S,4S,5S)-2-(hydroxymethyl)-5-octylsulfonyloxolane-3,4-diol

C13H26O6S — CID 42632360

IUPAC(2R,3S,4S,5S)-2-(hydroxymethyl)-5-octylsulfonyloxolane-3,4-diol
SMILESCCCCCCCCS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H26O6S/c1-2-3-4-5-6-7-8-20(17,18)13-12(16)11(15)10(9-14)19-13/h10-16H,2-9H2,1H3/t10-,11-,12+,13+/m1/s1
InChIKeyOPSNWRXBCPKMQV-NDBYEHHHSA-N
MW310.41 g/mol
LogP0.20
Rot. Bonds9

About (2R,3S,4S,5S)-2-(hydroxymethyl)-5-octylsulfonyloxolane-3,4-diol

(2R,3S,4S,5S)-2-(hydroxymethyl)-5-octylsulfonyloxolane-3,4-diol (PubChem CID 42632360) has the molecular formula C13H26O6S and a molecular weight of 310.41 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2-(hydroxymethyl)-5-octylsulfonyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2-(hydroxymethyl)-5-octylsulfonyloxolane-3,4-diol
PubChem CID42632360
Molecular FormulaC13H26O6S
Molecular Weight310.41 g/mol
Exact Mass310.15
IUPAC Name(2R,3S,4S,5S)-2-(hydroxymethyl)-5-octylsulfonyloxolane-3,4-diol
SMILESCCCCCCCCS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H26O6S/c1-2-3-4-5-6-7-8-20(17,18)13-12(16)11(15)10(9-14)19-13/h10-16H,2-9H2,1H3/t10-,11-,12+,13+/m1/s1
InChIKeyOPSNWRXBCPKMQV-NDBYEHHHSA-N
XLogP0.20
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 50.20
H-Bond Donors ≤ 53
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,5S)-2-(hydroxymethyl)-5-octylsulfonyloxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5S)-2-(hydroxymethyl)-5-octylsulfonyloxolane-3,4-diol (CID 42632360) is (2R,3S,4S,5S)-2-(hydroxymethyl)-5-octylsulfonyloxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5S)-2-(hydroxymethyl)-5-octylsulfonyloxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5S)-2-(hydroxymethyl)-5-octylsulfonyloxolane-3,4-diol is CCCCCCCCS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S)-2-(hydroxymethyl)-5-octylsulfonyloxolane-3,4-diol?
The InChIKey is OPSNWRXBCPKMQV-NDBYEHHHSA-N. The full InChI is InChI=1S/C13H26O6S/c1-2-3-4-5-6-7-8-20(17,18)13-12(16)11(15)10(9-14)19-13/h10-16H,2-9H2,1H3/t10-,11-,12+,13+/m1/s1.
What are the key properties of (2R,3S,4S,5S)-2-(hydroxymethyl)-5-octylsulfonyloxolane-3,4-diol?
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-octylsulfonyloxolane-3,4-diol has a molecular weight of 310.41 g/mol, XLogP of 0.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2-(hydroxymethyl)-5-octylsulfonyloxolane-3,4-diol is sourced from PubChem (CID 42632360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).