(1S,3S,6S,8R)-1-butyl-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one

C13H20O3 — CID 10823023

IUPAC(1S,3S,6S,8R)-1-butyl-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one
SMILESCCCC[C@]12O[C@H]3CC[C@](C)(O[C@]31C)C2=O
InChIInChI=1S/C13H20O3/c1-4-5-7-13-10(14)11(2)8-6-9(15-13)12(13,3)16-11/h9H,4-8H2,1-3H3/t9-,11-,12+,13+/m0/s1
InChIKeyZUHPISUXQRVQOV-FTYKPCCVSA-N
MW224.30 g/mol
LogP2.22
Rot. Bonds3

About (1S,3S,6S,8R)-1-butyl-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one

(1S,3S,6S,8R)-1-butyl-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one (PubChem CID 10823023) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (1S,3S,6S,8R)-1-butyl-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one.

Molecular Properties

Compound Name(1S,3S,6S,8R)-1-butyl-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one
PubChem CID10823023
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(1S,3S,6S,8R)-1-butyl-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one
SMILESCCCC[C@]12O[C@H]3CC[C@](C)(O[C@]31C)C2=O
InChIInChI=1S/C13H20O3/c1-4-5-7-13-10(14)11(2)8-6-9(15-13)12(13,3)16-11/h9H,4-8H2,1-3H3/t9-,11-,12+,13+/m0/s1
InChIKeyZUHPISUXQRVQOV-FTYKPCCVSA-N
XLogP2.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3S,6S,8R)-1-butyl-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one
CID 101436876
(1S,3S,4S,6S,8R)-4-methoxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one
CID 10631809
6,8-Dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-one
CID 130037247
1-[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]ethanone
CID 163950509
(1R,3R,4S,6R,8S)-4-methoxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one
CID 11820050
(1S,3S,4S,6S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one
CID 21586467
(1S,3R,6S,8R)-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonane-4,9-dione
CID 25093120
[(1S,3S,4S,6S,8R)-6,8-dimethyl-9-oxo-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate
CID 25093121
6,8-Dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonane-4,9-dione
CID 101189657
7-Ethoxy-1,3-dimethyl-2-oxabicyclo[3.2.0]heptan-4-one
CID 101700148
(1R,5R,7R)-7-butoxy-5-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one
CID 101867842
8-Ethoxy-6-methyl-3,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 102143353

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,8R)-1-butyl-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one?
The IUPAC name of (1S,3S,6S,8R)-1-butyl-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one (CID 10823023) is (1S,3S,6S,8R)-1-butyl-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one.
What is the SMILES notation for (1S,3S,6S,8R)-1-butyl-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one?
The canonical SMILES for (1S,3S,6S,8R)-1-butyl-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one is CCCC[C@]12O[C@H]3CC[C@](C)(O[C@]31C)C2=O.
What is the InChIKey of (1S,3S,6S,8R)-1-butyl-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one?
The InChIKey is ZUHPISUXQRVQOV-FTYKPCCVSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-5-7-13-10(14)11(2)8-6-9(15-13)12(13,3)16-11/h9H,4-8H2,1-3H3/t9-,11-,12+,13+/m0/s1.
What are the key properties of (1S,3S,6S,8R)-1-butyl-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one?
(1S,3S,6S,8R)-1-butyl-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one has a molecular weight of 224.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,8R)-1-butyl-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one is sourced from PubChem (CID 10823023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).