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

C17H24O5 — CID 102435347

IUPACtert-butyl (3aR,7aS)-3,6,7,7a-tetramethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate
SMILESCC1=C(C)[C@@]2(C)OC(=O)C(C)(C(=O)OC(C)(C)C)[C@H]2CC1=O
InChIInChI=1S/C17H24O5/c1-9-10(2)17(7)12(8-11(9)18)16(6,14(20)22-17)13(19)21-15(3,4)5/h12H,8H2,1-7H3/t12-,16?,17-/m1/s1
InChIKeyHLBGTEZANIPJOZ-SCWIMFDPSA-N
MW308.37 g/mol
LogP2.58
Rot. Bonds1

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

tert-butyl (3aR,7aS)-3,6,7,7a-tetramethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate (PubChem CID 102435347) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is tert-butyl (3aR,7aS)-3,6,7,7a-tetramethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aS)-3,6,7,7a-tetramethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate
PubChem CID102435347
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Nametert-butyl (3aR,7aS)-3,6,7,7a-tetramethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate
SMILESCC1=C(C)[C@@]2(C)OC(=O)C(C)(C(=O)OC(C)(C)C)[C@H]2CC1=O
InChIInChI=1S/C17H24O5/c1-9-10(2)17(7)12(8-11(9)18)16(6,14(20)22-17)13(19)21-15(3,4)5/h12H,8H2,1-7H3/t12-,16?,17-/m1/s1
InChIKeyHLBGTEZANIPJOZ-SCWIMFDPSA-N
XLogP2.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.58
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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Related Compounds

(3R,3aS,7aS)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione
CID 101534718
Monascuspurpurone
CID 54576971
1-(5,5-Dimethyl-2-oxofuran-3-yl)-2,2,4-trimethylpentane-1,3-dione
CID 11161089
3,3,5,5,7,7-Hexamethyl-2-benzofuran-1,4,6-trione
CID 11322662
Ethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate
CID 135038857
methyl (S)-3-oxo-1-((S)-2,3,4-trimethyl-5-oxo-2,5-dihydrofuran-2-yl)cyclohexane-1-carboxylate
CID 139598352
3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzofuran-2,7-dione
CID 76143919
2,2-Dimethyltetrahydrofuran-3,4-dicarboxylic acid, 5-(5,5-dimethylcyclohexen-3-on-1-yl)-, dimethyl ester
CID 630826
6-methyl-4,5-dihydro-3aH-furo[3,4-d][2]benzofuran-1,3,7,9-tetrone
CID 53663568
4,7-Di(propanoyl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
CID 91589335
Dimethyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate
CID 140656556
Dibutyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate
CID 140656557

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aS)-3,6,7,7a-tetramethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of tert-butyl (3aR,7aS)-3,6,7,7a-tetramethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate (CID 102435347) is tert-butyl (3aR,7aS)-3,6,7,7a-tetramethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aS)-3,6,7,7a-tetramethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aS)-3,6,7,7a-tetramethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate is CC1=C(C)[C@@]2(C)OC(=O)C(C)(C(=O)OC(C)(C)C)[C@H]2CC1=O.
What is the InChIKey of tert-butyl (3aR,7aS)-3,6,7,7a-tetramethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is HLBGTEZANIPJOZ-SCWIMFDPSA-N. The full InChI is InChI=1S/C17H24O5/c1-9-10(2)17(7)12(8-11(9)18)16(6,14(20)22-17)13(19)21-15(3,4)5/h12H,8H2,1-7H3/t12-,16?,17-/m1/s1.
What are the key properties of tert-butyl (3aR,7aS)-3,6,7,7a-tetramethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate?
tert-butyl (3aR,7aS)-3,6,7,7a-tetramethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aS)-3,6,7,7a-tetramethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 102435347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).