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

C14H28O7S — CID 46894460

IUPAC(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-octylsulfonyloxane-3,4,5-triol
SMILESCCCCCCCCS(=O)(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H28O7S/c1-2-3-4-5-6-7-8-22(19,20)14-13(18)12(17)11(16)10(9-15)21-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13+,14-/m1/s1
InChIKeyBOZLAAFUAKZBCA-PEBLQZBPSA-N
MW340.44 g/mol
LogP-0.44
Rot. Bonds9

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

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-octylsulfonyloxane-3,4,5-triol (PubChem CID 46894460) has the molecular formula C14H28O7S and a molecular weight of 340.44 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-octylsulfonyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-octylsulfonyloxane-3,4,5-triol
PubChem CID46894460
Molecular FormulaC14H28O7S
Molecular Weight340.44 g/mol
Exact Mass340.16
IUPAC Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-octylsulfonyloxane-3,4,5-triol
SMILESCCCCCCCCS(=O)(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H28O7S/c1-2-3-4-5-6-7-8-22(19,20)14-13(18)12(17)11(16)10(9-15)21-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13+,14-/m1/s1
InChIKeyBOZLAAFUAKZBCA-PEBLQZBPSA-N
XLogP-0.44
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
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)-2-(hydroxymethyl)-6-octylsulfonyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-octylsulfonyloxane-3,4,5-triol (CID 46894460) is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-octylsulfonyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-octylsulfonyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-octylsulfonyloxane-3,4,5-triol is CCCCCCCCS(=O)(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-octylsulfonyloxane-3,4,5-triol?
The InChIKey is BOZLAAFUAKZBCA-PEBLQZBPSA-N. The full InChI is InChI=1S/C14H28O7S/c1-2-3-4-5-6-7-8-22(19,20)14-13(18)12(17)11(16)10(9-15)21-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13+,14-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-octylsulfonyloxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-octylsulfonyloxane-3,4,5-triol has a molecular weight of 340.44 g/mol, XLogP of -0.44, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-octylsulfonyloxane-3,4,5-triol is sourced from PubChem (CID 46894460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).