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

C15H20O5 — CID 102435346

IUPACtert-butyl (3aR,7aR)-3,7a-dimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)C(=O)O[C@]2(C)C=CC(=O)C[C@H]12
InChIInChI=1S/C15H20O5/c1-13(2,3)19-11(17)15(5)10-8-9(16)6-7-14(10,4)20-12(15)18/h6-7,10H,8H2,1-5H3/t10-,14+,15?/m0/s1
InChIKeyVPMOZJBTDWGNBC-XHDDUAGMSA-N
MW280.32 g/mol
LogP1.80
Rot. Bonds1

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

tert-butyl (3aR,7aR)-3,7a-dimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate (PubChem CID 102435346) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is tert-butyl (3aR,7aR)-3,7a-dimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aR)-3,7a-dimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate
PubChem CID102435346
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Nametert-butyl (3aR,7aR)-3,7a-dimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)C(=O)O[C@]2(C)C=CC(=O)C[C@H]12
InChIInChI=1S/C15H20O5/c1-13(2,3)19-11(17)15(5)10-8-9(16)6-7-14(10,4)20-12(15)18/h6-7,10H,8H2,1-5H3/t10-,14+,15?/m0/s1
InChIKeyVPMOZJBTDWGNBC-XHDDUAGMSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3aR,7aR)-3,7a-dimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate with MolForge

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Related Compounds

tetratert-butyl (3S,6S)-3,6-dimethyl-2,5-dioxo-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 21141675
tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 101156618
tert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate
CID 122209852
[(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482026
tert-butyl N-[(3S)-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl]carbamate
CID 15934592
tert-butyl 1,5-diaminocyclohexa-2,4-diene-1-carboxylate
CID 66935418
ditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate
CID 23583595
tert-butyl (1S,6R,7S,8S)-3'-methyl-5',9-dioxospiro[12-oxatricyclo[6.3.1.01,6]dodecane-7,2'-furan]-8-carboxylate
CID 102200073
tert-butyl (1R,2R,3S,6R,7S,8R)-8-methyl-11-oxo-12-oxatetracyclo[6.3.1.13,6.02,7]tridecane-1-carboxylate
CID 177465864
(4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one
CID 164781620
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
(6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate
CID 14237481

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aR)-3,7a-dimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of tert-butyl (3aR,7aR)-3,7a-dimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate (CID 102435346) is tert-butyl (3aR,7aR)-3,7a-dimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aR)-3,7a-dimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aR)-3,7a-dimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate is CC(C)(C)OC(=O)C1(C)C(=O)O[C@]2(C)C=CC(=O)C[C@H]12.
What is the InChIKey of tert-butyl (3aR,7aR)-3,7a-dimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is VPMOZJBTDWGNBC-XHDDUAGMSA-N. The full InChI is InChI=1S/C15H20O5/c1-13(2,3)19-11(17)15(5)10-8-9(16)6-7-14(10,4)20-12(15)18/h6-7,10H,8H2,1-5H3/t10-,14+,15?/m0/s1.
What are the key properties of tert-butyl (3aR,7aR)-3,7a-dimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate?
tert-butyl (3aR,7aR)-3,7a-dimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aR)-3,7a-dimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 102435346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).