(1S)-3-ethyl-5-methyl-6-oxabicyclo[3.2.1]octane-4,7-diol

C10H18O3 — CID 89105996

IUPAC(1S)-3-ethyl-5-methyl-6-oxabicyclo[3.2.1]octane-4,7-diol
SMILESCCC1C[C@H]2CC(C)(OC2O)C1O
InChIInChI=1S/C10H18O3/c1-3-6-4-7-5-10(2,8(6)11)13-9(7)12/h6-9,11-12H,3-5H2,1-2H3/t6?,7-,8?,9?,10?/m0/s1
InChIKeyAORHRFFMGGZKIX-VDAKZHKGSA-N
MW186.25 g/mol
LogP0.89
Rot. Bonds1

About (1S)-3-ethyl-5-methyl-6-oxabicyclo[3.2.1]octane-4,7-diol

(1S)-3-ethyl-5-methyl-6-oxabicyclo[3.2.1]octane-4,7-diol (PubChem CID 89105996) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (1S)-3-ethyl-5-methyl-6-oxabicyclo[3.2.1]octane-4,7-diol.

Molecular Properties

Compound Name(1S)-3-ethyl-5-methyl-6-oxabicyclo[3.2.1]octane-4,7-diol
PubChem CID89105996
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(1S)-3-ethyl-5-methyl-6-oxabicyclo[3.2.1]octane-4,7-diol
SMILESCCC1C[C@H]2CC(C)(OC2O)C1O
InChIInChI=1S/C10H18O3/c1-3-6-4-7-5-10(2,8(6)11)13-9(7)12/h6-9,11-12H,3-5H2,1-2H3/t6?,7-,8?,9?,10?/m0/s1
InChIKeyAORHRFFMGGZKIX-VDAKZHKGSA-N
XLogP0.89
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-ethyl-5-methyl-6-oxabicyclo[3.2.1]octane-4,7-diol?
The IUPAC name of (1S)-3-ethyl-5-methyl-6-oxabicyclo[3.2.1]octane-4,7-diol (CID 89105996) is (1S)-3-ethyl-5-methyl-6-oxabicyclo[3.2.1]octane-4,7-diol.
What is the SMILES notation for (1S)-3-ethyl-5-methyl-6-oxabicyclo[3.2.1]octane-4,7-diol?
The canonical SMILES for (1S)-3-ethyl-5-methyl-6-oxabicyclo[3.2.1]octane-4,7-diol is CCC1C[C@H]2CC(C)(OC2O)C1O.
What is the InChIKey of (1S)-3-ethyl-5-methyl-6-oxabicyclo[3.2.1]octane-4,7-diol?
The InChIKey is AORHRFFMGGZKIX-VDAKZHKGSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-6-4-7-5-10(2,8(6)11)13-9(7)12/h6-9,11-12H,3-5H2,1-2H3/t6?,7-,8?,9?,10?/m0/s1.
What are the key properties of (1S)-3-ethyl-5-methyl-6-oxabicyclo[3.2.1]octane-4,7-diol?
(1S)-3-ethyl-5-methyl-6-oxabicyclo[3.2.1]octane-4,7-diol has a molecular weight of 186.25 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-ethyl-5-methyl-6-oxabicyclo[3.2.1]octane-4,7-diol is sourced from PubChem (CID 89105996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).