(1S,3R,5R,7R,8S,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-one

C9H12O3 — CID 125484788

IUPAC(1S,3R,5R,7R,8S,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-one
SMILESC[C@H]1[C@@H]2O[C@H]3C(=O)[C@H](O[C@H]13)[C@H]2C
InChIInChI=1S/C9H12O3/c1-3-6-4(2)8-9(11-6)5(10)7(3)12-8/h3-4,6-9H,1-2H3/t3-,4-,6+,7+,8+,9-/m0/s1
InChIKeyWOBPPIQDBYDVAJ-ANCYQMMVSA-N
MW168.19 g/mol
LogP0.38
Rot. Bonds

About (1S,3R,5R,7R,8S,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-one

(1S,3R,5R,7R,8S,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-one (PubChem CID 125484788) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1S,3R,5R,7R,8S,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-one.

Molecular Properties

Compound Name(1S,3R,5R,7R,8S,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-one
PubChem CID125484788
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1S,3R,5R,7R,8S,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-one
SMILESC[C@H]1[C@@H]2O[C@H]3C(=O)[C@H](O[C@H]13)[C@H]2C
InChIInChI=1S/C9H12O3/c1-3-6-4(2)8-9(11-6)5(10)7(3)12-8/h3-4,6-9H,1-2H3/t3-,4-,6+,7+,8+,9-/m0/s1
InChIKeyWOBPPIQDBYDVAJ-ANCYQMMVSA-N
XLogP0.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3R,5R,7R,8S,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-one with MolForge

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Related Compounds

(3R,6S,8R,10R)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one
CID 118874572
(1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one
CID 130360569
(1S,3R,6S,8R,9S,10R)-9,10-dimethyl-5-methylidene-2,4,7-trioxatricyclo[4.3.1.03,8]decane
CID 135193122
(1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one
CID 130360918
6,6-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octan-2-one
CID 130038229
(1S,3R,7R,9R,10S,11S)-10,11-dimethyl-2,4,8-trioxatricyclo[5.3.1.03,9]undecan-5-one
CID 146396745
(1R,4R,6S)-4-methyl-7-oxabicyclo[4.1.0]heptane-2,3,5-trione
CID 155903758
(1R,2R,4S,5R)-2,4,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 102306456
(1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one
CID 25138563
(1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one
CID 15275074
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7R,8S,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-one?
The IUPAC name of (1S,3R,5R,7R,8S,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-one (CID 125484788) is (1S,3R,5R,7R,8S,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-one.
What is the SMILES notation for (1S,3R,5R,7R,8S,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-one?
The canonical SMILES for (1S,3R,5R,7R,8S,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-one is C[C@H]1[C@@H]2O[C@H]3C(=O)[C@H](O[C@H]13)[C@H]2C.
What is the InChIKey of (1S,3R,5R,7R,8S,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-one?
The InChIKey is WOBPPIQDBYDVAJ-ANCYQMMVSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-6-4(2)8-9(11-6)5(10)7(3)12-8/h3-4,6-9H,1-2H3/t3-,4-,6+,7+,8+,9-/m0/s1.
What are the key properties of (1S,3R,5R,7R,8S,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-one?
(1S,3R,5R,7R,8S,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-one has a molecular weight of 168.19 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7R,8S,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-one is sourced from PubChem (CID 125484788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).