tert-butyl (1R,2S,6S,9R)-5,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate

C15H18O5 — CID 56642588

IUPACtert-butyl (1R,2S,6S,9R)-5,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate
SMILESCC1=CC(=O)[C@H]2[C@@H]3[C@@]2(C(=O)OC(C)(C)C)C(=O)O[C@]13C
InChIInChI=1S/C15H18O5/c1-7-6-8(16)9-10-14(7,5)20-12(18)15(9,10)11(17)19-13(2,3)4/h6,9-10H,1-5H3/t9-,10-,14+,15-/m0/s1
InChIKeyNNROPTQEHLZFIC-MISXLKTNSA-N
MW278.30 g/mol
LogP1.40
Rot. Bonds1

About tert-butyl (1R,2S,6S,9R)-5,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate

tert-butyl (1R,2S,6S,9R)-5,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate (PubChem CID 56642588) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is tert-butyl (1R,2S,6S,9R)-5,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,6S,9R)-5,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate
PubChem CID56642588
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Nametert-butyl (1R,2S,6S,9R)-5,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate
SMILESCC1=CC(=O)[C@H]2[C@@H]3[C@@]2(C(=O)OC(C)(C)C)C(=O)O[C@]13C
InChIInChI=1S/C15H18O5/c1-7-6-8(16)9-10-14(7,5)20-12(18)15(9,10)11(17)19-13(2,3)4/h6,9-10H,1-5H3/t9-,10-,14+,15-/m0/s1
InChIKeyNNROPTQEHLZFIC-MISXLKTNSA-N
XLogP1.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,6S,9R)-5,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate?
The IUPAC name of tert-butyl (1R,2S,6S,9R)-5,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate (CID 56642588) is tert-butyl (1R,2S,6S,9R)-5,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,6S,9R)-5,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,6S,9R)-5,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate is CC1=CC(=O)[C@H]2[C@@H]3[C@@]2(C(=O)OC(C)(C)C)C(=O)O[C@]13C.
What is the InChIKey of tert-butyl (1R,2S,6S,9R)-5,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate?
The InChIKey is NNROPTQEHLZFIC-MISXLKTNSA-N. The full InChI is InChI=1S/C15H18O5/c1-7-6-8(16)9-10-14(7,5)20-12(18)15(9,10)11(17)19-13(2,3)4/h6,9-10H,1-5H3/t9-,10-,14+,15-/m0/s1.
What are the key properties of tert-butyl (1R,2S,6S,9R)-5,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate?
tert-butyl (1R,2S,6S,9R)-5,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,6S,9R)-5,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate is sourced from PubChem (CID 56642588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).