methyl (1R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate

C13H16O4 — CID 10633545

IUPACmethyl (1R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate
SMILESCOC(=O)C1=C[C@H]2C=C[C@@H]1C1OC(C)(C)OC12
InChIInChI=1S/C13H16O4/c1-13(2)16-10-7-4-5-8(11(10)17-13)9(6-7)12(14)15-3/h4-8,10-11H,1-3H3/t7-,8+,10?,11?/m1/s1
InChIKeyZJEAOTHUHLQJSS-NOFHBMEESA-N
MW236.27 g/mol
LogP1.42
Rot. Bonds1

About methyl (1R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate

methyl (1R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate (PubChem CID 10633545) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (1R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate
PubChem CID10633545
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl (1R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate
SMILESCOC(=O)C1=C[C@H]2C=C[C@@H]1C1OC(C)(C)OC12
InChIInChI=1S/C13H16O4/c1-13(2)16-10-7-4-5-8(11(10)17-13)9(6-7)12(14)15-3/h4-8,10-11H,1-3H3/t7-,8+,10?,11?/m1/s1
InChIKeyZJEAOTHUHLQJSS-NOFHBMEESA-N
XLogP1.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate with MolForge

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Related Compounds

ethyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate
CID 11975867
9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid
CID 2818395
methyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 10824175
methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 11348953
dimethyl (1R,2R,6S,7S,8R,9S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,9-dicarboxylate
CID 11975792
methyl (3aR,7aS)-5-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 71818764
methyl (3aS,4S,7R,7aS)-4-chloro-7-hydroxyspiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 25034179
methyl 5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate
CID 90482331
methyl (1R,4S,7R,10R)-5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate
CID 124919456
11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene
CID 58427899
methyl (3aR,6R,7S,7aS)-6-chloro-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 25034238
(2R,6R)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-en-9-one
CID 89232441

Frequently Asked Questions

What is the IUPAC name of methyl (1R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate?
The IUPAC name of methyl (1R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate (CID 10633545) is methyl (1R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate.
What is the SMILES notation for methyl (1R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate?
The canonical SMILES for methyl (1R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate is COC(=O)C1=C[C@H]2C=C[C@@H]1C1OC(C)(C)OC12.
What is the InChIKey of methyl (1R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate?
The InChIKey is ZJEAOTHUHLQJSS-NOFHBMEESA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2)16-10-7-4-5-8(11(10)17-13)9(6-7)12(14)15-3/h4-8,10-11H,1-3H3/t7-,8+,10?,11?/m1/s1.
What are the key properties of methyl (1R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate?
methyl (1R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate is sourced from PubChem (CID 10633545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).