(3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol

C13H26O2S2 — CID 10934785

IUPAC(3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol
SMILESCC(C)[C@@H](O)[C@H](O)C[C@@H](C)CC1SCCCS1
InChIInChI=1S/C13H26O2S2/c1-9(2)13(15)11(14)7-10(3)8-12-16-5-4-6-17-12/h9-15H,4-8H2,1-3H3/t10-,11-,13-/m1/s1
InChIKeyBRURTUMENVKWIR-NQBHXWOUSA-N
MW278.48 g/mol
LogP2.98
Rot. Bonds6

About (3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol

(3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol (PubChem CID 10934785) has the molecular formula C13H26O2S2 and a molecular weight of 278.48 g/mol. Its IUPAC name is (3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol
PubChem CID10934785
Molecular FormulaC13H26O2S2
Molecular Weight278.48 g/mol
Exact Mass278.14
IUPAC Name(3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol
SMILESCC(C)[C@@H](O)[C@H](O)C[C@@H](C)CC1SCCCS1
InChIInChI=1S/C13H26O2S2/c1-9(2)13(15)11(14)7-10(3)8-12-16-5-4-6-17-12/h9-15H,4-8H2,1-3H3/t10-,11-,13-/m1/s1
InChIKeyBRURTUMENVKWIR-NQBHXWOUSA-N
XLogP2.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol with MolForge

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Related Compounds

6-Ethyl-2,3-dimethylthian-4-ol
CID 3430060
2-Isopropyl-2-(alpha-Hydroxybutyl)-1,3-Dithiane
CID 14569688
(4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol
CID 11197176
Cyclohexyl(1,3-dithian-2-yl)methanol
CID 12556860
(1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol
CID 14764451
(2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol
CID 56945475
2,4-Didesoxy-4-c-methyl-d-arabinohexose diethyldithioacetal
CID 129811316
(2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol
CID 134895183
(2S,3R,5S)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2-diol
CID 134985708
1-(2-Ethyl-[1,3]dithian-2-yl)-3-methyl-butan-1-ol
CID 590014
(2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol
CID 121002882
2-(2-Methyl-1,3-dithian-2-yl)cyclohexan-1-ol
CID 18363966

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol?
The IUPAC name of (3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol (CID 10934785) is (3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol.
What is the SMILES notation for (3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol?
The canonical SMILES for (3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol is CC(C)[C@@H](O)[C@H](O)C[C@@H](C)CC1SCCCS1.
What is the InChIKey of (3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol?
The InChIKey is BRURTUMENVKWIR-NQBHXWOUSA-N. The full InChI is InChI=1S/C13H26O2S2/c1-9(2)13(15)11(14)7-10(3)8-12-16-5-4-6-17-12/h9-15H,4-8H2,1-3H3/t10-,11-,13-/m1/s1.
What are the key properties of (3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol?
(3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol has a molecular weight of 278.48 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol is sourced from PubChem (CID 10934785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).