(5S)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol

C9H14O3 — CID 89344035

IUPAC(5S)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol
SMILESCC12CC3C(O[C@H](O)C3C1)C2O
InChIInChI=1S/C9H14O3/c1-9-2-4-5(3-9)8(11)12-6(4)7(9)10/h4-8,10-11H,2-3H2,1H3/t4?,5?,6?,7?,8-,9?/m0/s1
InChIKeyKRPUZRVHQANOHE-HOBVRZSMSA-N
MW170.21 g/mol
LogP0.11
Rot. Bonds

About (5S)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol

(5S)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol (PubChem CID 89344035) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (5S)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol.

Molecular Properties

Compound Name(5S)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol
PubChem CID89344035
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(5S)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol
SMILESCC12CC3C(O[C@H](O)C3C1)C2O
InChIInChI=1S/C9H14O3/c1-9-2-4-5(3-9)8(11)12-6(4)7(9)10/h4-8,10-11H,2-3H2,1H3/t4?,5?,6?,7?,8-,9?/m0/s1
InChIKeyKRPUZRVHQANOHE-HOBVRZSMSA-N
XLogP0.11
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol?
The IUPAC name of (5S)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol (CID 89344035) is (5S)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol.
What is the SMILES notation for (5S)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol?
The canonical SMILES for (5S)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol is CC12CC3C(O[C@H](O)C3C1)C2O.
What is the InChIKey of (5S)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol?
The InChIKey is KRPUZRVHQANOHE-HOBVRZSMSA-N. The full InChI is InChI=1S/C9H14O3/c1-9-2-4-5(3-9)8(11)12-6(4)7(9)10/h4-8,10-11H,2-3H2,1H3/t4?,5?,6?,7?,8-,9?/m0/s1.
What are the key properties of (5S)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol?
(5S)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol has a molecular weight of 170.21 g/mol, XLogP of 0.11, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol is sourced from PubChem (CID 89344035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).