2-[6-dodecan-2-ylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol

C25H48O9S — CID 91581246

IUPAC2-[6-dodecan-2-ylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol
SMILESCCCCCCCCCCC(C)SC1OC(CO)C(OC2OC(CC)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C25H48O9S/c1-4-6-7-8-9-10-11-12-13-15(3)35-25-22(31)20(29)23(17(14-26)33-25)34-24-21(30)19(28)18(27)16(5-2)32-24/h15-31H,4-14H2,1-3H3
InChIKeyQYLJOLYAKUAKIZ-UHFFFAOYSA-N
MW524.72 g/mol
LogP1.68
Rot. Bonds15

About 2-[6-dodecan-2-ylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol

2-[6-dodecan-2-ylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol (PubChem CID 91581246) has the molecular formula C25H48O9S and a molecular weight of 524.72 g/mol. Its IUPAC name is 2-[6-dodecan-2-ylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-[6-dodecan-2-ylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol
PubChem CID91581246
Molecular FormulaC25H48O9S
Molecular Weight524.72 g/mol
Exact Mass524.30
IUPAC Name2-[6-dodecan-2-ylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol
SMILESCCCCCCCCCCC(C)SC1OC(CO)C(OC2OC(CC)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C25H48O9S/c1-4-6-7-8-9-10-11-12-13-15(3)35-25-22(31)20(29)23(17(14-26)33-25)34-24-21(30)19(28)18(27)16(5-2)32-24/h15-31H,4-14H2,1-3H3
InChIKeyQYLJOLYAKUAKIZ-UHFFFAOYSA-N
XLogP1.68
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.72
LogP ≤ 51.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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 2-[6-dodecan-2-ylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol?
The IUPAC name of 2-[6-dodecan-2-ylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol (CID 91581246) is 2-[6-dodecan-2-ylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol.
What is the SMILES notation for 2-[6-dodecan-2-ylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol?
The canonical SMILES for 2-[6-dodecan-2-ylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol is CCCCCCCCCCC(C)SC1OC(CO)C(OC2OC(CC)C(O)C(O)C2O)C(O)C1O.
What is the InChIKey of 2-[6-dodecan-2-ylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol?
The InChIKey is QYLJOLYAKUAKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O9S/c1-4-6-7-8-9-10-11-12-13-15(3)35-25-22(31)20(29)23(17(14-26)33-25)34-24-21(30)19(28)18(27)16(5-2)32-24/h15-31H,4-14H2,1-3H3.
What are the key properties of 2-[6-dodecan-2-ylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol?
2-[6-dodecan-2-ylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol has a molecular weight of 524.72 g/mol, XLogP of 1.68, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-dodecan-2-ylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol is sourced from PubChem (CID 91581246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).