(1R,2S,4R)-5-ethyl-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol

C9H16O4 — CID 57014251

IUPAC(1R,2S,4R)-5-ethyl-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCCC12OC[C@@H](O1)[C@@H](O)C[C@H]2OC
InChIInChI=1S/C9H16O4/c1-3-9-8(11-2)4-6(10)7(13-9)5-12-9/h6-8,10H,3-5H2,1-2H3/t6-,7+,8+,9?/m0/s1
InChIKeyLHXCAHSRUZCJHQ-VCWZQCKKSA-N
MW188.22 g/mol
LogP0.29
Rot. Bonds2

About (1R,2S,4R)-5-ethyl-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol

(1R,2S,4R)-5-ethyl-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol (PubChem CID 57014251) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (1R,2S,4R)-5-ethyl-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name(1R,2S,4R)-5-ethyl-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol
PubChem CID57014251
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(1R,2S,4R)-5-ethyl-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCCC12OC[C@@H](O1)[C@@H](O)C[C@H]2OC
InChIInChI=1S/C9H16O4/c1-3-9-8(11-2)4-6(10)7(13-9)5-12-9/h6-8,10H,3-5H2,1-2H3/t6-,7+,8+,9?/m0/s1
InChIKeyLHXCAHSRUZCJHQ-VCWZQCKKSA-N
XLogP0.29
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,4R)-5-ethyl-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-5-ethyl-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The IUPAC name of (1R,2S,4R)-5-ethyl-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol (CID 57014251) is (1R,2S,4R)-5-ethyl-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for (1R,2S,4R)-5-ethyl-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The canonical SMILES for (1R,2S,4R)-5-ethyl-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol is CCC12OC[C@@H](O1)[C@@H](O)C[C@H]2OC.
What is the InChIKey of (1R,2S,4R)-5-ethyl-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The InChIKey is LHXCAHSRUZCJHQ-VCWZQCKKSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-9-8(11-2)4-6(10)7(13-9)5-12-9/h6-8,10H,3-5H2,1-2H3/t6-,7+,8+,9?/m0/s1.
What are the key properties of (1R,2S,4R)-5-ethyl-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol?
(1R,2S,4R)-5-ethyl-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol has a molecular weight of 188.22 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-5-ethyl-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 57014251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).