(1S,5S,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one

C9H14O3 — CID 11788526

IUPAC(1S,5S,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESCC[C@@H]1O[C@]2(C)CCC(=O)[C@H]1O2
InChIInChI=1S/C9H14O3/c1-3-7-8-6(10)4-5-9(2,11-7)12-8/h7-8H,3-5H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyNHWBENOPBPKELF-YIZRAAEISA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds1

About (1S,5S,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one

(1S,5S,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one (PubChem CID 11788526) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1S,5S,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
PubChem CID11788526
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1S,5S,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESCC[C@@H]1O[C@]2(C)CCC(=O)[C@H]1O2
InChIInChI=1S/C9H14O3/c1-3-7-8-6(10)4-5-9(2,11-7)12-8/h7-8H,3-5H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyNHWBENOPBPKELF-YIZRAAEISA-N
XLogP1.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5S,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one 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,5S,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S,5S,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one (CID 11788526) is (1S,5S,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S,5S,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S,5S,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one is CC[C@@H]1O[C@]2(C)CCC(=O)[C@H]1O2.
What is the InChIKey of (1S,5S,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The InChIKey is NHWBENOPBPKELF-YIZRAAEISA-N. The full InChI is InChI=1S/C9H14O3/c1-3-7-8-6(10)4-5-9(2,11-7)12-8/h7-8H,3-5H2,1-2H3/t7-,8+,9-/m0/s1.
What are the key properties of (1S,5S,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
(1S,5S,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 11788526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).