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

C16H22O6 — CID 56642584

IUPACtert-butyl (3S,3aR,7aS)-7-methoxy-6,7a-dimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate
SMILESCOC1=C(C)C(=O)C[C@@H]2[C@@H](C(=O)OC(C)(C)C)C(=O)O[C@]12C
InChIInChI=1S/C16H22O6/c1-8-10(17)7-9-11(13(18)21-15(2,3)4)14(19)22-16(9,5)12(8)20-6/h9,11H,7H2,1-6H3/t9-,11+,16+/m1/s1
InChIKeyFWELVTFANBQLFI-RBIVETJNSA-N
MW310.35 g/mol
LogP1.77
Rot. Bonds2

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

tert-butyl (3S,3aR,7aS)-7-methoxy-6,7a-dimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate (PubChem CID 56642584) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is tert-butyl (3S,3aR,7aS)-7-methoxy-6,7a-dimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,3aR,7aS)-7-methoxy-6,7a-dimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate
PubChem CID56642584
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Nametert-butyl (3S,3aR,7aS)-7-methoxy-6,7a-dimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate
SMILESCOC1=C(C)C(=O)C[C@@H]2[C@@H](C(=O)OC(C)(C)C)C(=O)O[C@]12C
InChIInChI=1S/C16H22O6/c1-8-10(17)7-9-11(13(18)21-15(2,3)4)14(19)22-16(9,5)12(8)20-6/h9,11H,7H2,1-6H3/t9-,11+,16+/m1/s1
InChIKeyFWELVTFANBQLFI-RBIVETJNSA-N
XLogP1.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.77
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-6,7a-dimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate?
The IUPAC name of tert-butyl (3S,3aR,7aS)-7-methoxy-6,7a-dimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate (CID 56642584) is tert-butyl (3S,3aR,7aS)-7-methoxy-6,7a-dimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,3aR,7aS)-7-methoxy-6,7a-dimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate?
The canonical SMILES for tert-butyl (3S,3aR,7aS)-7-methoxy-6,7a-dimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate is COC1=C(C)C(=O)C[C@@H]2[C@@H](C(=O)OC(C)(C)C)C(=O)O[C@]12C.
What is the InChIKey of tert-butyl (3S,3aR,7aS)-7-methoxy-6,7a-dimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate?
The InChIKey is FWELVTFANBQLFI-RBIVETJNSA-N. The full InChI is InChI=1S/C16H22O6/c1-8-10(17)7-9-11(13(18)21-15(2,3)4)14(19)22-16(9,5)12(8)20-6/h9,11H,7H2,1-6H3/t9-,11+,16+/m1/s1.
What are the key properties of tert-butyl (3S,3aR,7aS)-7-methoxy-6,7a-dimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate?
tert-butyl (3S,3aR,7aS)-7-methoxy-6,7a-dimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.77, 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-6,7a-dimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 56642584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).