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

C14H28O5S — CID 24802438

IUPAC(3R,4R,6S)-2-(hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol
SMILESCCCCCCCCS[C@@H]1OC(CO)[C@H](O)[C@@H](O)C1O
InChIInChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10?,11-,12+,13?,14-/m0/s1
InChIKeyCGVLVOOFCGWBCS-XGVQBZMBSA-N
MW308.44 g/mol
LogP0.88
Rot. Bonds9

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

(3R,4R,6S)-2-(hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol (PubChem CID 24802438) has the molecular formula C14H28O5S and a molecular weight of 308.44 g/mol. Its IUPAC name is (3R,4R,6S)-2-(hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,6S)-2-(hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol
PubChem CID24802438
Molecular FormulaC14H28O5S
Molecular Weight308.44 g/mol
Exact Mass308.17
IUPAC Name(3R,4R,6S)-2-(hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol
SMILESCCCCCCCCS[C@@H]1OC(CO)[C@H](O)[C@@H](O)C1O
InChIInChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10?,11-,12+,13?,14-/m0/s1
InChIKeyCGVLVOOFCGWBCS-XGVQBZMBSA-N
XLogP0.88
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 50.88
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 (3R,4R,6S)-2-(hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol?
The IUPAC name of (3R,4R,6S)-2-(hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol (CID 24802438) is (3R,4R,6S)-2-(hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (3R,4R,6S)-2-(hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (3R,4R,6S)-2-(hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol is CCCCCCCCS[C@@H]1OC(CO)[C@H](O)[C@@H](O)C1O.
What is the InChIKey of (3R,4R,6S)-2-(hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol?
The InChIKey is CGVLVOOFCGWBCS-XGVQBZMBSA-N. The full InChI is InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10?,11-,12+,13?,14-/m0/s1.
What are the key properties of (3R,4R,6S)-2-(hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol?
(3R,4R,6S)-2-(hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol has a molecular weight of 308.44 g/mol, XLogP of 0.88, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6S)-2-(hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 24802438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).