tert-butyl (3S,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate

C17H24O6 — CID 54590223

IUPACtert-butyl (3S,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate
SMILESCOC1=C(C)C(=O)C[C@@H]2[C@@](C)(C(=O)OC(C)(C)C)C(=O)O[C@]12C
InChIInChI=1S/C17H24O6/c1-9-10(18)8-11-16(5,13(19)22-15(2,3)4)14(20)23-17(11,6)12(9)21-7/h11H,8H2,1-7H3/t11-,16+,17+/m1/s1
InChIKeyYJMIJZFHGCZHFA-NVGVWMPQSA-N
MW324.37 g/mol
LogP2.16
Rot. Bonds2

About tert-butyl (3S,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate

tert-butyl (3S,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate (PubChem CID 54590223) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is tert-butyl (3S,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate
PubChem CID54590223
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Nametert-butyl (3S,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate
SMILESCOC1=C(C)C(=O)C[C@@H]2[C@@](C)(C(=O)OC(C)(C)C)C(=O)O[C@]12C
InChIInChI=1S/C17H24O6/c1-9-10(18)8-11-16(5,13(19)22-15(2,3)4)14(20)23-17(11,6)12(9)21-7/h11H,8H2,1-7H3/t11-,16+,17+/m1/s1
InChIKeyYJMIJZFHGCZHFA-NVGVWMPQSA-N
XLogP2.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3S,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of tert-butyl (3S,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate (CID 54590223) is tert-butyl (3S,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for tert-butyl (3S,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate is COC1=C(C)C(=O)C[C@@H]2[C@@](C)(C(=O)OC(C)(C)C)C(=O)O[C@]12C.
What is the InChIKey of tert-butyl (3S,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is YJMIJZFHGCZHFA-NVGVWMPQSA-N. The full InChI is InChI=1S/C17H24O6/c1-9-10(18)8-11-16(5,13(19)22-15(2,3)4)14(20)23-17(11,6)12(9)21-7/h11H,8H2,1-7H3/t11-,16+,17+/m1/s1.
What are the key properties of tert-butyl (3S,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate?
tert-butyl (3S,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 324.37 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 54590223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).