(1R,5S,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one

C9H12O4 — CID 129317199

IUPAC(1R,5S,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one
SMILESC[C@]12C[C@@H]3OC(=O)C[C@@]3(CCO1)O2
InChIInChI=1S/C9H12O4/c1-8-4-6-9(13-8,2-3-11-8)5-7(10)12-6/h6H,2-5H2,1H3/t6-,8-,9+/m0/s1
InChIKeyQIUBALCNECIHCV-CNUIFLNQSA-N
MW184.19 g/mol
LogP0.60
Rot. Bonds

About (1R,5S,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one

(1R,5S,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one (PubChem CID 129317199) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1R,5S,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one.

Molecular Properties

Compound Name(1R,5S,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one
PubChem CID129317199
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(1R,5S,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one
SMILESC[C@]12C[C@@H]3OC(=O)C[C@@]3(CCO1)O2
InChIInChI=1S/C9H12O4/c1-8-4-6-9(13-8,2-3-11-8)5-7(10)12-6/h6H,2-5H2,1H3/t6-,8-,9+/m0/s1
InChIKeyQIUBALCNECIHCV-CNUIFLNQSA-N
XLogP0.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,5S,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one with MolForge

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Related Compounds

Buergerinin G
CID 11217635
(1S,5S,7R)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one
CID 133561877
(1S,4R,7S,8R)-1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one
CID 132572203
methyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate
CID 135041849
No. 2106 A
CID 139586228
(1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
CID 10945102
(1S,5R,7R)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one
CID 163037239
7-Methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one
CID 72755635
(1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one
CID 10955727
(1R,2R,6R,7S,10R)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one
CID 10977611
(3aR,7S,8aR)-Tetrahydro-7-methyl-7H-3a,7-epoxyfuro[2,3-d]oxepin-2(3H)-one
CID 146158416
1-Methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one
CID 163065158

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one?
The IUPAC name of (1R,5S,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one (CID 129317199) is (1R,5S,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one.
What is the SMILES notation for (1R,5S,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one?
The canonical SMILES for (1R,5S,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one is C[C@]12C[C@@H]3OC(=O)C[C@@]3(CCO1)O2.
What is the InChIKey of (1R,5S,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one?
The InChIKey is QIUBALCNECIHCV-CNUIFLNQSA-N. The full InChI is InChI=1S/C9H12O4/c1-8-4-6-9(13-8,2-3-11-8)5-7(10)12-6/h6H,2-5H2,1H3/t6-,8-,9+/m0/s1.
What are the key properties of (1R,5S,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one?
(1R,5S,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one has a molecular weight of 184.19 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one is sourced from PubChem (CID 129317199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).