(2S,4R,5S)-3,4-dimethyl-2,5-di(propan-2-yloxy)-6-(6-propan-2-ylsulfanylhexyl)oxane

C22H44O3S — CID 159229294

IUPAC(2S,4R,5S)-3,4-dimethyl-2,5-di(propan-2-yloxy)-6-(6-propan-2-ylsulfanylhexyl)oxane
SMILESCC(C)O[C@H]1OC(CCCCCCSC(C)C)[C@@H](OC(C)C)[C@H](C)C1C
InChIInChI=1S/C22H44O3S/c1-15(2)23-21-18(7)19(8)22(24-16(3)4)25-20(21)13-11-9-10-12-14-26-17(5)6/h15-22H,9-14H2,1-8H3/t18-,19?,20?,21+,22+/m1/s1
InChIKeyXCWDLNHZGUCKOW-XGQIVCTBSA-N
MW388.66 g/mol
LogP6.29
Rot. Bonds12

About (2S,4R,5S)-3,4-dimethyl-2,5-di(propan-2-yloxy)-6-(6-propan-2-ylsulfanylhexyl)oxane

(2S,4R,5S)-3,4-dimethyl-2,5-di(propan-2-yloxy)-6-(6-propan-2-ylsulfanylhexyl)oxane (PubChem CID 159229294) has the molecular formula C22H44O3S and a molecular weight of 388.66 g/mol. Its IUPAC name is (2S,4R,5S)-3,4-dimethyl-2,5-di(propan-2-yloxy)-6-(6-propan-2-ylsulfanylhexyl)oxane.

Molecular Properties

Compound Name(2S,4R,5S)-3,4-dimethyl-2,5-di(propan-2-yloxy)-6-(6-propan-2-ylsulfanylhexyl)oxane
PubChem CID159229294
Molecular FormulaC22H44O3S
Molecular Weight388.66 g/mol
Exact Mass388.30
IUPAC Name(2S,4R,5S)-3,4-dimethyl-2,5-di(propan-2-yloxy)-6-(6-propan-2-ylsulfanylhexyl)oxane
SMILESCC(C)O[C@H]1OC(CCCCCCSC(C)C)[C@@H](OC(C)C)[C@H](C)C1C
InChIInChI=1S/C22H44O3S/c1-15(2)23-21-18(7)19(8)22(24-16(3)4)25-20(21)13-11-9-10-12-14-26-17(5)6/h15-22H,9-14H2,1-8H3/t18-,19?,20?,21+,22+/m1/s1
InChIKeyXCWDLNHZGUCKOW-XGQIVCTBSA-N
XLogP6.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.66
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4R,5S)-3,4-dimethyl-2,5-di(propan-2-yloxy)-6-(6-propan-2-ylsulfanylhexyl)oxane with MolForge

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Related Compounds

(3S,4R,6R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane
CID 122599315
(2R,4R,5R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane
CID 58794899
[(3S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methyl hydrogen sulfate
CID 158368042
1-propan-2-ylsulfanyl-3-(3-propan-2-ylsulfanylpropylsulfanyl)propane
CID 15793667
6-(hydroxymethyl)-5-methyl-2-propan-2-yloxyoxane-3,4-diol
CID 76593810
(2R,4S,5R)-6-ethyl-3,5-dimethyl-4-propan-2-yloxyoxan-2-ol
CID 126764279
6-(hydroxymethyl)-2,4,5-tri(propan-2-yloxy)oxan-3-ol
CID 159693212
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
2-octyl-3-propan-2-yloxirane
CID 123177081

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-3,4-dimethyl-2,5-di(propan-2-yloxy)-6-(6-propan-2-ylsulfanylhexyl)oxane?
The IUPAC name of (2S,4R,5S)-3,4-dimethyl-2,5-di(propan-2-yloxy)-6-(6-propan-2-ylsulfanylhexyl)oxane (CID 159229294) is (2S,4R,5S)-3,4-dimethyl-2,5-di(propan-2-yloxy)-6-(6-propan-2-ylsulfanylhexyl)oxane.
What is the SMILES notation for (2S,4R,5S)-3,4-dimethyl-2,5-di(propan-2-yloxy)-6-(6-propan-2-ylsulfanylhexyl)oxane?
The canonical SMILES for (2S,4R,5S)-3,4-dimethyl-2,5-di(propan-2-yloxy)-6-(6-propan-2-ylsulfanylhexyl)oxane is CC(C)O[C@H]1OC(CCCCCCSC(C)C)[C@@H](OC(C)C)[C@H](C)C1C.
What is the InChIKey of (2S,4R,5S)-3,4-dimethyl-2,5-di(propan-2-yloxy)-6-(6-propan-2-ylsulfanylhexyl)oxane?
The InChIKey is XCWDLNHZGUCKOW-XGQIVCTBSA-N. The full InChI is InChI=1S/C22H44O3S/c1-15(2)23-21-18(7)19(8)22(24-16(3)4)25-20(21)13-11-9-10-12-14-26-17(5)6/h15-22H,9-14H2,1-8H3/t18-,19?,20?,21+,22+/m1/s1.
What are the key properties of (2S,4R,5S)-3,4-dimethyl-2,5-di(propan-2-yloxy)-6-(6-propan-2-ylsulfanylhexyl)oxane?
(2S,4R,5S)-3,4-dimethyl-2,5-di(propan-2-yloxy)-6-(6-propan-2-ylsulfanylhexyl)oxane has a molecular weight of 388.66 g/mol, XLogP of 6.29, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-3,4-dimethyl-2,5-di(propan-2-yloxy)-6-(6-propan-2-ylsulfanylhexyl)oxane is sourced from PubChem (CID 159229294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).