methyl (1S,2S,6R,7R,8S,9S)-9-ethenyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate

C14H20O4 — CID 23256137

IUPACmethyl (1S,2S,6R,7R,8S,9S)-9-ethenyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESC=C[C@H]1[C@@H]2C[C@@H]([C@H]3OC(C)(C)O[C@@H]23)[C@H]1C(=O)OC
InChIInChI=1S/C14H20O4/c1-5-7-8-6-9(10(7)13(15)16-4)12-11(8)17-14(2,3)18-12/h5,7-12H,1,6H2,2-4H3/t7-,8-,9+,10-,11-,12+/m0/s1
InChIKeyHGPPPGAQYYQMGR-ANNWIZPPSA-N
MW252.31 g/mol
LogP1.75
Rot. Bonds2

About methyl (1S,2S,6R,7R,8S,9S)-9-ethenyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate

methyl (1S,2S,6R,7R,8S,9S)-9-ethenyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 23256137) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (1S,2S,6R,7R,8S,9S)-9-ethenyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6R,7R,8S,9S)-9-ethenyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID23256137
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl (1S,2S,6R,7R,8S,9S)-9-ethenyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESC=C[C@H]1[C@@H]2C[C@@H]([C@H]3OC(C)(C)O[C@@H]23)[C@H]1C(=O)OC
InChIInChI=1S/C14H20O4/c1-5-7-8-6-9(10(7)13(15)16-4)12-11(8)17-14(2,3)18-12/h5,7-12H,1,6H2,2-4H3/t7-,8-,9+,10-,11-,12+/m0/s1
InChIKeyHGPPPGAQYYQMGR-ANNWIZPPSA-N
XLogP1.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,6R,7R,8S,9S)-9-ethenyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,6R,7R,8S,9S)-9-ethenyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of methyl (1S,2S,6R,7R,8S,9S)-9-ethenyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 23256137) is methyl (1S,2S,6R,7R,8S,9S)-9-ethenyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for methyl (1S,2S,6R,7R,8S,9S)-9-ethenyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for methyl (1S,2S,6R,7R,8S,9S)-9-ethenyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate is C=C[C@H]1[C@@H]2C[C@@H]([C@H]3OC(C)(C)O[C@@H]23)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1S,2S,6R,7R,8S,9S)-9-ethenyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is HGPPPGAQYYQMGR-ANNWIZPPSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-7-8-6-9(10(7)13(15)16-4)12-11(8)17-14(2,3)18-12/h5,7-12H,1,6H2,2-4H3/t7-,8-,9+,10-,11-,12+/m0/s1.
What are the key properties of methyl (1S,2S,6R,7R,8S,9S)-9-ethenyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
methyl (1S,2S,6R,7R,8S,9S)-9-ethenyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,6R,7R,8S,9S)-9-ethenyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 23256137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).