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

C16H20O6 — CID 56642722

IUPACtert-butyl (1R,2S,6S,9R)-5-methoxy-4,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate
SMILESCOC1=C(C)C(=O)[C@H]2[C@@H]3[C@@]2(C(=O)OC(C)(C)C)C(=O)O[C@]13C
InChIInChI=1S/C16H20O6/c1-7-9(17)8-10-15(5,11(7)20-6)22-13(19)16(8,10)12(18)21-14(2,3)4/h8,10H,1-6H3/t8-,10-,15-,16-/m0/s1
InChIKeyKNAKDUDBFCWWQH-ZADZHRNPSA-N
MW308.33 g/mol
LogP1.38
Rot. Bonds2

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

tert-butyl (1R,2S,6S,9R)-5-methoxy-4,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate (PubChem CID 56642722) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is tert-butyl (1R,2S,6S,9R)-5-methoxy-4,6-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-methoxy-4,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate
PubChem CID56642722
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Nametert-butyl (1R,2S,6S,9R)-5-methoxy-4,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate
SMILESCOC1=C(C)C(=O)[C@H]2[C@@H]3[C@@]2(C(=O)OC(C)(C)C)C(=O)O[C@]13C
InChIInChI=1S/C16H20O6/c1-7-9(17)8-10-15(5,11(7)20-6)22-13(19)16(8,10)12(18)21-14(2,3)4/h8,10H,1-6H3/t8-,10-,15-,16-/m0/s1
InChIKeyKNAKDUDBFCWWQH-ZADZHRNPSA-N
XLogP1.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

tert-butyl (3S,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate
CID 54590223
tert-butyl (3R,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate
CID 54590224
tert-butyl (3S,3aR,7aS)-7-methoxy-6,7a-dimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate
CID 56642584
tert-butyl (1R,2S,6R,9R)-6-methyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate
CID 56642587
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
tert-butyl (3aR,7aS)-7-methoxy-6,7a-dimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate
CID 101963260
[(4Z,5S,6R)-6-acetyloxy-5-[(1R,2R,6R)-5-acetyloxy-2-hexanoyl-4,6-dimethyl-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]-4-(1-acetyloxyhexylidene)-2,6-dimethyl-3-oxocyclohexen-1-yl] acetate
CID 177584384

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,6S,9R)-5-methoxy-4,6-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-methoxy-4,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate (CID 56642722) is tert-butyl (1R,2S,6S,9R)-5-methoxy-4,6-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-methoxy-4,6-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-methoxy-4,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate is COC1=C(C)C(=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-methoxy-4,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate?
The InChIKey is KNAKDUDBFCWWQH-ZADZHRNPSA-N. The full InChI is InChI=1S/C16H20O6/c1-7-9(17)8-10-15(5,11(7)20-6)22-13(19)16(8,10)12(18)21-14(2,3)4/h8,10H,1-6H3/t8-,10-,15-,16-/m0/s1.
What are the key properties of tert-butyl (1R,2S,6S,9R)-5-methoxy-4,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate?
tert-butyl (1R,2S,6S,9R)-5-methoxy-4,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,6S,9R)-5-methoxy-4,6-dimethyl-3,8-dioxo-7-oxatricyclo[4.3.0.02,9]non-4-ene-9-carboxylate is sourced from PubChem (CID 56642722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).