methyl (1S,2S,5R,6R,7R)-2-tert-butyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C14H18O5 — CID 11108279

IUPACmethyl (1S,2S,5R,6R,7R)-2-tert-butyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C(=O)O[C@@H](C(C)(C)C)[C@]23C=C[C@H]1O3
InChIInChI=1S/C14H18O5/c1-13(2,3)12-14-6-5-7(19-14)8(10(15)17-4)9(14)11(16)18-12/h5-9,12H,1-4H3/t7-,8+,9+,12+,14+/m1/s1
InChIKeySOOKHQWZQFUBBI-LAGVOTNQSA-N
MW266.29 g/mol
LogP1.07
Rot. Bonds1

About methyl (1S,2S,5R,6R,7R)-2-tert-butyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

methyl (1S,2S,5R,6R,7R)-2-tert-butyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 11108279) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is methyl (1S,2S,5R,6R,7R)-2-tert-butyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5R,6R,7R)-2-tert-butyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID11108279
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namemethyl (1S,2S,5R,6R,7R)-2-tert-butyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C(=O)O[C@@H](C(C)(C)C)[C@]23C=C[C@H]1O3
InChIInChI=1S/C14H18O5/c1-13(2,3)12-14-6-5-7(19-14)8(10(15)17-4)9(14)11(16)18-12/h5-9,12H,1-4H3/t7-,8+,9+,12+,14+/m1/s1
InChIKeySOOKHQWZQFUBBI-LAGVOTNQSA-N
XLogP1.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,5R,6R,7R)-2-tert-butyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Related Compounds

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CID 95790359
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diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5R,6R,7R)-2-tert-butyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of methyl (1S,2S,5R,6R,7R)-2-tert-butyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 11108279) is methyl (1S,2S,5R,6R,7R)-2-tert-butyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for methyl (1S,2S,5R,6R,7R)-2-tert-butyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for methyl (1S,2S,5R,6R,7R)-2-tert-butyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is COC(=O)[C@@H]1[C@H]2C(=O)O[C@@H](C(C)(C)C)[C@]23C=C[C@H]1O3.
What is the InChIKey of methyl (1S,2S,5R,6R,7R)-2-tert-butyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is SOOKHQWZQFUBBI-LAGVOTNQSA-N. The full InChI is InChI=1S/C14H18O5/c1-13(2,3)12-14-6-5-7(19-14)8(10(15)17-4)9(14)11(16)18-12/h5-9,12H,1-4H3/t7-,8+,9+,12+,14+/m1/s1.
What are the key properties of methyl (1S,2S,5R,6R,7R)-2-tert-butyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
methyl (1S,2S,5R,6R,7R)-2-tert-butyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5R,6R,7R)-2-tert-butyl-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 11108279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).