(2S,3R,4R)-3-methoxyheptane-2,4-diol

C8H18O3 — CID 10012212

IUPAC(2S,3R,4R)-3-methoxyheptane-2,4-diol
SMILESCCC[C@@H](O)[C@H](OC)[C@H](C)O
InChIInChI=1S/C8H18O3/c1-4-5-7(10)8(11-3)6(2)9/h6-10H,4-5H2,1-3H3/t6-,7+,8+/m0/s1
InChIKeySNZJDBGPZYYRMI-XLPZGREQSA-N
MW162.23 g/mol
LogP0.54
Rot. Bonds5

About (2S,3R,4R)-3-methoxyheptane-2,4-diol

(2S,3R,4R)-3-methoxyheptane-2,4-diol (PubChem CID 10012212) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is (2S,3R,4R)-3-methoxyheptane-2,4-diol.

Molecular Properties

Compound Name(2S,3R,4R)-3-methoxyheptane-2,4-diol
PubChem CID10012212
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Name(2S,3R,4R)-3-methoxyheptane-2,4-diol
SMILESCCC[C@@H](O)[C@H](OC)[C@H](C)O
InChIInChI=1S/C8H18O3/c1-4-5-7(10)8(11-3)6(2)9/h6-10H,4-5H2,1-3H3/t6-,7+,8+/m0/s1
InChIKeySNZJDBGPZYYRMI-XLPZGREQSA-N
XLogP0.54
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

hexane-2,3-diol
CID 159913798
3-methoxyheptan-4-ol
CID 54045994
3-methoxy-2-methylundecan-4-ol
CID 116711927
6-(butoxymethyl)-3-methoxynonane-2,4-diol
CID 174514299
octane-4,5-diol;hydrate
CID 141056272
(3S)-4-methoxy-5-methylhexan-3-ol
CID 59039386
decane-4,5,6,7-tetrol
CID 73238857
4-methoxy-7-methyldecan-5-ol
CID 116711734
methyl (2R,3R)-3-hydroxy-2-methylhexanoate
CID 12755434
(2S,3S)-2-aminohexan-3-ol
CID 55285025
ethane;bis(1-methoxybutan-1-ol)
CID 144737274
(2R)-3-methylhexan-2-ol
CID 88692749

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-methoxyheptane-2,4-diol?
The IUPAC name of (2S,3R,4R)-3-methoxyheptane-2,4-diol (CID 10012212) is (2S,3R,4R)-3-methoxyheptane-2,4-diol.
What is the SMILES notation for (2S,3R,4R)-3-methoxyheptane-2,4-diol?
The canonical SMILES for (2S,3R,4R)-3-methoxyheptane-2,4-diol is CCC[C@@H](O)[C@H](OC)[C@H](C)O.
What is the InChIKey of (2S,3R,4R)-3-methoxyheptane-2,4-diol?
The InChIKey is SNZJDBGPZYYRMI-XLPZGREQSA-N. The full InChI is InChI=1S/C8H18O3/c1-4-5-7(10)8(11-3)6(2)9/h6-10H,4-5H2,1-3H3/t6-,7+,8+/m0/s1.
What are the key properties of (2S,3R,4R)-3-methoxyheptane-2,4-diol?
(2S,3R,4R)-3-methoxyheptane-2,4-diol has a molecular weight of 162.23 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-methoxyheptane-2,4-diol is sourced from PubChem (CID 10012212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).