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

C16H22O5 — CID 56640759

IUPACtert-butyl (3S,3aR,4R,7aS)-4,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate
SMILESCC1=C[C@@]2(C)OC(=O)[C@H](C(=O)OC(C)(C)C)[C@H]2[C@@H](C)C1=O
InChIInChI=1S/C16H22O5/c1-8-7-16(6)11(9(2)12(8)17)10(14(19)21-16)13(18)20-15(3,4)5/h7,9-11H,1-6H3/t9-,10+,11-,16-/m1/s1
InChIKeyFGKUPQIDMWRJOH-ZAQLIGFBSA-N
MW294.35 g/mol
LogP2.04
Rot. Bonds1

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

tert-butyl (3S,3aR,4R,7aS)-4,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate (PubChem CID 56640759) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl (3S,3aR,4R,7aS)-4,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,3aR,4R,7aS)-4,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate
PubChem CID56640759
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nametert-butyl (3S,3aR,4R,7aS)-4,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate
SMILESCC1=C[C@@]2(C)OC(=O)[C@H](C(=O)OC(C)(C)C)[C@H]2[C@@H](C)C1=O
InChIInChI=1S/C16H22O5/c1-8-7-16(6)11(9(2)12(8)17)10(14(19)21-16)13(18)20-15(3,4)5/h7,9-11H,1-6H3/t9-,10+,11-,16-/m1/s1
InChIKeyFGKUPQIDMWRJOH-ZAQLIGFBSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.04
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 (3S,3aR,4R,7aS)-4,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate?
The IUPAC name of tert-butyl (3S,3aR,4R,7aS)-4,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate (CID 56640759) is tert-butyl (3S,3aR,4R,7aS)-4,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,3aR,4R,7aS)-4,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate?
The canonical SMILES for tert-butyl (3S,3aR,4R,7aS)-4,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate is CC1=C[C@@]2(C)OC(=O)[C@H](C(=O)OC(C)(C)C)[C@H]2[C@@H](C)C1=O.
What is the InChIKey of tert-butyl (3S,3aR,4R,7aS)-4,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate?
The InChIKey is FGKUPQIDMWRJOH-ZAQLIGFBSA-N. The full InChI is InChI=1S/C16H22O5/c1-8-7-16(6)11(9(2)12(8)17)10(14(19)21-16)13(18)20-15(3,4)5/h7,9-11H,1-6H3/t9-,10+,11-,16-/m1/s1.
What are the key properties of tert-butyl (3S,3aR,4R,7aS)-4,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate?
tert-butyl (3S,3aR,4R,7aS)-4,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,3aR,4R,7aS)-4,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 56640759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).