(1S,3S,5R)-3-ethoxy-1-methyl-5-propan-2-yl-9-oxabicyclo[3.3.1]nonane

C14H26O2 — CID 135043201

IUPAC(1S,3S,5R)-3-ethoxy-1-methyl-5-propan-2-yl-9-oxabicyclo[3.3.1]nonane
SMILESCCO[C@H]1C[C@]2(C)CCC[C@](C(C)C)(C1)O2
InChIInChI=1S/C14H26O2/c1-5-15-12-9-13(4)7-6-8-14(10-12,16-13)11(2)3/h11-12H,5-10H2,1-4H3/t12-,13-,14+/m0/s1
InChIKeyQTBBODGACLXMSF-MELADBBJSA-N
MW226.36 g/mol
LogP3.54
Rot. Bonds3

About (1S,3S,5R)-3-ethoxy-1-methyl-5-propan-2-yl-9-oxabicyclo[3.3.1]nonane

(1S,3S,5R)-3-ethoxy-1-methyl-5-propan-2-yl-9-oxabicyclo[3.3.1]nonane (PubChem CID 135043201) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (1S,3S,5R)-3-ethoxy-1-methyl-5-propan-2-yl-9-oxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,3S,5R)-3-ethoxy-1-methyl-5-propan-2-yl-9-oxabicyclo[3.3.1]nonane
PubChem CID135043201
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(1S,3S,5R)-3-ethoxy-1-methyl-5-propan-2-yl-9-oxabicyclo[3.3.1]nonane
SMILESCCO[C@H]1C[C@]2(C)CCC[C@](C(C)C)(C1)O2
InChIInChI=1S/C14H26O2/c1-5-15-12-9-13(4)7-6-8-14(10-12,16-13)11(2)3/h11-12H,5-10H2,1-4H3/t12-,13-,14+/m0/s1
InChIKeyQTBBODGACLXMSF-MELADBBJSA-N
XLogP3.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,3S,5R)-3-ethoxy-1-methyl-5-propan-2-yl-9-oxabicyclo[3.3.1]nonane 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 (1S,3S,5R)-3-ethoxy-1-methyl-5-propan-2-yl-9-oxabicyclo[3.3.1]nonane?
The IUPAC name of (1S,3S,5R)-3-ethoxy-1-methyl-5-propan-2-yl-9-oxabicyclo[3.3.1]nonane (CID 135043201) is (1S,3S,5R)-3-ethoxy-1-methyl-5-propan-2-yl-9-oxabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,3S,5R)-3-ethoxy-1-methyl-5-propan-2-yl-9-oxabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,3S,5R)-3-ethoxy-1-methyl-5-propan-2-yl-9-oxabicyclo[3.3.1]nonane is CCO[C@H]1C[C@]2(C)CCC[C@](C(C)C)(C1)O2.
What is the InChIKey of (1S,3S,5R)-3-ethoxy-1-methyl-5-propan-2-yl-9-oxabicyclo[3.3.1]nonane?
The InChIKey is QTBBODGACLXMSF-MELADBBJSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-15-12-9-13(4)7-6-8-14(10-12,16-13)11(2)3/h11-12H,5-10H2,1-4H3/t12-,13-,14+/m0/s1.
What are the key properties of (1S,3S,5R)-3-ethoxy-1-methyl-5-propan-2-yl-9-oxabicyclo[3.3.1]nonane?
(1S,3S,5R)-3-ethoxy-1-methyl-5-propan-2-yl-9-oxabicyclo[3.3.1]nonane has a molecular weight of 226.36 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R)-3-ethoxy-1-methyl-5-propan-2-yl-9-oxabicyclo[3.3.1]nonane is sourced from PubChem (CID 135043201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).