(2S,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol

C9H20O4 — CID 10845422

IUPAC(2S,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol
SMILESCO[C@H](CO)C[C@@H](OC)[C@@H](C)CO
InChIInChI=1S/C9H20O4/c1-7(5-10)9(13-3)4-8(6-11)12-2/h7-11H,4-6H2,1-3H3/t7-,8-,9+/m0/s1
InChIKeyYJGSROWRYUMCDG-XHNCKOQMSA-N
MW192.25 g/mol
LogP0.03
Rot. Bonds7

About (2S,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol

(2S,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol (PubChem CID 10845422) has the molecular formula C9H20O4 and a molecular weight of 192.25 g/mol. Its IUPAC name is (2S,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol.

Molecular Properties

Compound Name(2S,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol
PubChem CID10845422
Molecular FormulaC9H20O4
Molecular Weight192.25 g/mol
Exact Mass192.14
IUPAC Name(2S,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol
SMILESCO[C@H](CO)C[C@@H](OC)[C@@H](C)CO
InChIInChI=1S/C9H20O4/c1-7(5-10)9(13-3)4-8(6-11)12-2/h7-11H,4-6H2,1-3H3/t7-,8-,9+/m0/s1
InChIKeyYJGSROWRYUMCDG-XHNCKOQMSA-N
XLogP0.03
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol
CID 10559649
2-methoxyhexane-1,4,5-triol
CID 145388583
2-(1-hydroxy-2-methylpentan-3-yl)oxypropane-1,3-diol
CID 89209098
(2S,3R)-2,3-dimethoxybutane-1,4-diol
CID 119097957
[(2S,4S)-5-hydroxy-4-methoxypentan-2-yl]carbamic acid
CID 118469879
(2S,3S)-2,3-dimethoxybutan-1-ol
CID 130624159
ethane;2-methoxybutan-1-ol
CID 174440725
(2S,3S,4R,5R,6R,7S,8S)-9-methoxy-2,4,6,8-tetramethyldecane-1,3,5,7,10-pentol
CID 134878459
4-methoxyhexane-1,2,5-triol
CID 18427201
3-chloro-2-methoxypropan-1-ol;ethane
CID 153379962
(2S)-2-methoxy-3-(methylamino)propan-1-ol
CID 176680341
2-methoxypent-4-en-1-ol
CID 90985403

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol?
The IUPAC name of (2S,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol (CID 10845422) is (2S,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol.
What is the SMILES notation for (2S,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol?
The canonical SMILES for (2S,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol is CO[C@H](CO)C[C@@H](OC)[C@@H](C)CO.
What is the InChIKey of (2S,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol?
The InChIKey is YJGSROWRYUMCDG-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H20O4/c1-7(5-10)9(13-3)4-8(6-11)12-2/h7-11H,4-6H2,1-3H3/t7-,8-,9+/m0/s1.
What are the key properties of (2S,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol?
(2S,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol has a molecular weight of 192.25 g/mol, XLogP of 0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol is sourced from PubChem (CID 10845422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).