(1S,2S,4R,5R)-4-methoxy-5-methylcyclohexane-1,2,3-triol

C8H16O4 — CID 88986232

IUPAC(1S,2S,4R,5R)-4-methoxy-5-methylcyclohexane-1,2,3-triol
SMILESCO[C@H]1C(O)[C@@H](O)[C@@H](O)C[C@H]1C
InChIInChI=1S/C8H16O4/c1-4-3-5(9)6(10)7(11)8(4)12-2/h4-11H,3H2,1-2H3/t4-,5+,6+,7?,8-/m1/s1
InChIKeyCITVLYMCDSGPHD-UGUXJHMUSA-N
MW176.21 g/mol
LogP-0.88
Rot. Bonds1

About (1S,2S,4R,5R)-4-methoxy-5-methylcyclohexane-1,2,3-triol

(1S,2S,4R,5R)-4-methoxy-5-methylcyclohexane-1,2,3-triol (PubChem CID 88986232) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is (1S,2S,4R,5R)-4-methoxy-5-methylcyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,4R,5R)-4-methoxy-5-methylcyclohexane-1,2,3-triol
PubChem CID88986232
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name(1S,2S,4R,5R)-4-methoxy-5-methylcyclohexane-1,2,3-triol
SMILESCO[C@H]1C(O)[C@@H](O)[C@@H](O)C[C@H]1C
InChIInChI=1S/C8H16O4/c1-4-3-5(9)6(10)7(11)8(4)12-2/h4-11H,3H2,1-2H3/t4-,5+,6+,7?,8-/m1/s1
InChIKeyCITVLYMCDSGPHD-UGUXJHMUSA-N
XLogP-0.88
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R)-4-methoxy-5-methylcyclohexane-1,2,3-triol?
The IUPAC name of (1S,2S,4R,5R)-4-methoxy-5-methylcyclohexane-1,2,3-triol (CID 88986232) is (1S,2S,4R,5R)-4-methoxy-5-methylcyclohexane-1,2,3-triol.
What is the SMILES notation for (1S,2S,4R,5R)-4-methoxy-5-methylcyclohexane-1,2,3-triol?
The canonical SMILES for (1S,2S,4R,5R)-4-methoxy-5-methylcyclohexane-1,2,3-triol is CO[C@H]1C(O)[C@@H](O)[C@@H](O)C[C@H]1C.
What is the InChIKey of (1S,2S,4R,5R)-4-methoxy-5-methylcyclohexane-1,2,3-triol?
The InChIKey is CITVLYMCDSGPHD-UGUXJHMUSA-N. The full InChI is InChI=1S/C8H16O4/c1-4-3-5(9)6(10)7(11)8(4)12-2/h4-11H,3H2,1-2H3/t4-,5+,6+,7?,8-/m1/s1.
What are the key properties of (1S,2S,4R,5R)-4-methoxy-5-methylcyclohexane-1,2,3-triol?
(1S,2S,4R,5R)-4-methoxy-5-methylcyclohexane-1,2,3-triol has a molecular weight of 176.21 g/mol, XLogP of -0.88, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R)-4-methoxy-5-methylcyclohexane-1,2,3-triol is sourced from PubChem (CID 88986232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).