(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxane-3,4,5-triol

C18H36O6S — CID 52918115

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCCCCCCCCCCCCS)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H36O6S/c19-13-14-15(20)16(21)17(22)18(24-14)23-11-9-7-5-3-1-2-4-6-8-10-12-25/h14-22,25H,1-13H2/t14-,15+,16+,17-,18-/m1/s1
InChIKeyZCSMGEGEXKYQNJ-DISONHOPSA-N
MW380.55 g/mol
LogP1.63
Rot. Bonds14

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxane-3,4,5-triol (PubChem CID 52918115) has the molecular formula C18H36O6S and a molecular weight of 380.55 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxane-3,4,5-triol
PubChem CID52918115
Molecular FormulaC18H36O6S
Molecular Weight380.55 g/mol
Exact Mass380.22
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCCCCCCCCCCCCS)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H36O6S/c19-13-14-15(20)16(21)17(22)18(24-14)23-11-9-7-5-3-1-2-4-6-8-10-12-25/h14-22,25H,1-13H2/t14-,15+,16+,17-,18-/m1/s1
InChIKeyZCSMGEGEXKYQNJ-DISONHOPSA-N
XLogP1.63
TPSA99.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxane-3,4,5-triol (CID 52918115) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxane-3,4,5-triol is OC[C@H]1O[C@@H](OCCCCCCCCCCCCS)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxane-3,4,5-triol?
The InChIKey is ZCSMGEGEXKYQNJ-DISONHOPSA-N. The full InChI is InChI=1S/C18H36O6S/c19-13-14-15(20)16(21)17(22)18(24-14)23-11-9-7-5-3-1-2-4-6-8-10-12-25/h14-22,25H,1-13H2/t14-,15+,16+,17-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxane-3,4,5-triol has a molecular weight of 380.55 g/mol, XLogP of 1.63, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxane-3,4,5-triol is sourced from PubChem (CID 52918115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).