(2R,3S,4S,5R)-2-(3,7-dimethyloctylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol

C16H32O6S — CID 5271288

IUPAC(2R,3S,4S,5R)-2-(3,7-dimethyloctylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(C)CCCC(C)CCS(=O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H32O6S/c1-11(2)5-4-6-12(3)7-8-23(20,21)10-14-16(19)15(18)13(9-17)22-14/h11-19H,4-10H2,1-3H3/t12?,13-,14+,15-,16-/m1/s1
InChIKeyXVKVPODQOKTQIQ-WFDRTZIDSA-N
MW352.49 g/mol
LogP0.74
Rot. Bonds10

About (2R,3S,4S,5R)-2-(3,7-dimethyloctylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4S,5R)-2-(3,7-dimethyloctylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 5271288) has the molecular formula C16H32O6S and a molecular weight of 352.49 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(3,7-dimethyloctylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(3,7-dimethyloctylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID5271288
Molecular FormulaC16H32O6S
Molecular Weight352.49 g/mol
Exact Mass352.19
IUPAC Name(2R,3S,4S,5R)-2-(3,7-dimethyloctylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(C)CCCC(C)CCS(=O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H32O6S/c1-11(2)5-4-6-12(3)7-8-23(20,21)10-14-16(19)15(18)13(9-17)22-14/h11-19H,4-10H2,1-3H3/t12?,13-,14+,15-,16-/m1/s1
InChIKeyXVKVPODQOKTQIQ-WFDRTZIDSA-N
XLogP0.74
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(3,7-dimethyloctylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-(3,7-dimethyloctylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 5271288) is (2R,3S,4S,5R)-2-(3,7-dimethyloctylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(3,7-dimethyloctylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-(3,7-dimethyloctylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol is CC(C)CCCC(C)CCS(=O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(3,7-dimethyloctylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is XVKVPODQOKTQIQ-WFDRTZIDSA-N. The full InChI is InChI=1S/C16H32O6S/c1-11(2)5-4-6-12(3)7-8-23(20,21)10-14-16(19)15(18)13(9-17)22-14/h11-19H,4-10H2,1-3H3/t12?,13-,14+,15-,16-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(3,7-dimethyloctylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4S,5R)-2-(3,7-dimethyloctylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 352.49 g/mol, XLogP of 0.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(3,7-dimethyloctylsulfonylmethyl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 5271288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).