dimethyl (1S,2S,6S,7S)-1-fluoro-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate

C15H17FO6 — CID 10805037

IUPACdimethyl (1S,2S,6S,7S)-1-fluoro-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(F)C=C[C@@H]1[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H17FO6/c1-14(2)21-10-7-5-6-15(16,11(10)22-14)9(13(18)20-4)8(7)12(17)19-3/h5-7,10-11H,1-4H3/t7-,10-,11-,15-/m0/s1
InChIKeyHXFMQWIOWRPASC-YMDPFHNXSA-N
MW312.29 g/mol
LogP1.06
Rot. Bonds2

About dimethyl (1S,2S,6S,7S)-1-fluoro-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate

dimethyl (1S,2S,6S,7S)-1-fluoro-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate (PubChem CID 10805037) has the molecular formula C15H17FO6 and a molecular weight of 312.29 g/mol. Its IUPAC name is dimethyl (1S,2S,6S,7S)-1-fluoro-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,6S,7S)-1-fluoro-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate
PubChem CID10805037
Molecular FormulaC15H17FO6
Molecular Weight312.29 g/mol
Exact Mass312.10
IUPAC Namedimethyl (1S,2S,6S,7S)-1-fluoro-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(F)C=C[C@@H]1[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H17FO6/c1-14(2)21-10-7-5-6-15(16,11(10)22-14)9(13(18)20-4)8(7)12(17)19-3/h5-7,10-11H,1-4H3/t7-,10-,11-,15-/m0/s1
InChIKeyHXFMQWIOWRPASC-YMDPFHNXSA-N
XLogP1.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2S,6S,7S)-1-fluoro-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,6S,7S)-1-fluoro-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,6S,7S)-1-fluoro-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate (CID 10805037) is dimethyl (1S,2S,6S,7S)-1-fluoro-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,6S,7S)-1-fluoro-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,6S,7S)-1-fluoro-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(F)C=C[C@@H]1[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of dimethyl (1S,2S,6S,7S)-1-fluoro-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate?
The InChIKey is HXFMQWIOWRPASC-YMDPFHNXSA-N. The full InChI is InChI=1S/C15H17FO6/c1-14(2)21-10-7-5-6-15(16,11(10)22-14)9(13(18)20-4)8(7)12(17)19-3/h5-7,10-11H,1-4H3/t7-,10-,11-,15-/m0/s1.
What are the key properties of dimethyl (1S,2S,6S,7S)-1-fluoro-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate?
dimethyl (1S,2S,6S,7S)-1-fluoro-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate has a molecular weight of 312.29 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,6S,7S)-1-fluoro-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate is sourced from PubChem (CID 10805037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).