(4S,5R)-4-methoxy-2-methylhexane-1,5-diol

C8H18O3 — CID 134831898

IUPAC(4S,5R)-4-methoxy-2-methylhexane-1,5-diol
SMILESCO[C@@H](CC(C)CO)[C@@H](C)O
InChIInChI=1S/C8H18O3/c1-6(5-9)4-8(11-3)7(2)10/h6-10H,4-5H2,1-3H3/t6?,7-,8+/m1/s1
InChIKeyUBPFLRUSJUFDHB-VVXQKDJTSA-N
MW162.23 g/mol
LogP0.40
Rot. Bonds5

About (4S,5R)-4-methoxy-2-methylhexane-1,5-diol

(4S,5R)-4-methoxy-2-methylhexane-1,5-diol (PubChem CID 134831898) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is (4S,5R)-4-methoxy-2-methylhexane-1,5-diol.

Molecular Properties

Compound Name(4S,5R)-4-methoxy-2-methylhexane-1,5-diol
PubChem CID134831898
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Name(4S,5R)-4-methoxy-2-methylhexane-1,5-diol
SMILESCO[C@@H](CC(C)CO)[C@@H](C)O
InChIInChI=1S/C8H18O3/c1-6(5-9)4-8(11-3)7(2)10/h6-10H,4-5H2,1-3H3/t6?,7-,8+/m1/s1
InChIKeyUBPFLRUSJUFDHB-VVXQKDJTSA-N
XLogP0.40
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 ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-methoxy-2-methylhexane-1,5-diol?
The IUPAC name of (4S,5R)-4-methoxy-2-methylhexane-1,5-diol (CID 134831898) is (4S,5R)-4-methoxy-2-methylhexane-1,5-diol.
What is the SMILES notation for (4S,5R)-4-methoxy-2-methylhexane-1,5-diol?
The canonical SMILES for (4S,5R)-4-methoxy-2-methylhexane-1,5-diol is CO[C@@H](CC(C)CO)[C@@H](C)O.
What is the InChIKey of (4S,5R)-4-methoxy-2-methylhexane-1,5-diol?
The InChIKey is UBPFLRUSJUFDHB-VVXQKDJTSA-N. The full InChI is InChI=1S/C8H18O3/c1-6(5-9)4-8(11-3)7(2)10/h6-10H,4-5H2,1-3H3/t6?,7-,8+/m1/s1.
What are the key properties of (4S,5R)-4-methoxy-2-methylhexane-1,5-diol?
(4S,5R)-4-methoxy-2-methylhexane-1,5-diol has a molecular weight of 162.23 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-methoxy-2-methylhexane-1,5-diol is sourced from PubChem (CID 134831898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).