6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione;4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione

C32H34O7 — CID 177346140

IUPAC6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione;4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione
SMILESCC1=C2C=CC(C(C)(C)C)=CC2C(C)(C)C2=C1C(=O)OC2=O.CC1=C2C=COC2C(C)(C)C2=C1C(=O)OC2=O
InChIInChI=1S/C19H22O3.C13H12O4/c1-10-12-8-7-11(18(2,3)4)9-13(12)19(5,6)15-14(10)16(20)22-17(15)21;1-6-7-4-5-16-10(7)13(2,3)9-8(6)11(14)17-12(9)15/h7-9,13H,1-6H3;4-5,10H,1-3H3
InChIKeyZIYXDWQXCSSPJF-UHFFFAOYSA-N
MW530.62 g/mol
LogP5.52
Rot. Bonds

About 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione;4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione

6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione;4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione (PubChem CID 177346140) has the molecular formula C32H34O7 and a molecular weight of 530.62 g/mol. Its IUPAC name is 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione;4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione.

Molecular Properties

Compound Name6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione;4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione
PubChem CID177346140
Molecular FormulaC32H34O7
Molecular Weight530.62 g/mol
Exact Mass530.23
IUPAC Name6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione;4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione
SMILESCC1=C2C=CC(C(C)(C)C)=CC2C(C)(C)C2=C1C(=O)OC2=O.CC1=C2C=COC2C(C)(C)C2=C1C(=O)OC2=O
InChIInChI=1S/C19H22O3.C13H12O4/c1-10-12-8-7-11(18(2,3)4)9-13(12)19(5,6)15-14(10)16(20)22-17(15)21;1-6-7-4-5-16-10(7)13(2,3)9-8(6)11(14)17-12(9)15/h7-9,13H,1-6H3;4-5,10H,1-3H3
InChIKeyZIYXDWQXCSSPJF-UHFFFAOYSA-N
XLogP5.52
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione;4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione with MolForge

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Launch Full Analysis

Related Compounds

4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione
CID 177346141
Ethyl 4,6,8,9-tetramethyl-11,15-dioxo-10,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,12-pentaene-16-carboxylate
CID 12050969
(8aS)-2,8,8,8a-tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione
CID 101390021
(8aS)-4-tert-butyl-2,8,8,8a-tetramethylfuro[3,4-f][1]benzofuran-5,7-dione
CID 101677376
2,4,8,8-tetramethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione
CID 102056803
2,8,8,8a-Tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione
CID 102181056
8-Ethyl-2,8,8a-trimethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione
CID 177422787
(5aS,9aS)-3-methyl-5a,8,9,9a-tetrahydropyrano[4,3-b][1]benzofuran-1-one
CID 177617997

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione;4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione?
The IUPAC name of 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione;4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione (CID 177346140) is 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione;4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione.
What is the SMILES notation for 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione;4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione?
The canonical SMILES for 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione;4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione is CC1=C2C=CC(C(C)(C)C)=CC2C(C)(C)C2=C1C(=O)OC2=O.CC1=C2C=COC2C(C)(C)C2=C1C(=O)OC2=O.
What is the InChIKey of 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione;4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione?
The InChIKey is ZIYXDWQXCSSPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3.C13H12O4/c1-10-12-8-7-11(18(2,3)4)9-13(12)19(5,6)15-14(10)16(20)22-17(15)21;1-6-7-4-5-16-10(7)13(2,3)9-8(6)11(14)17-12(9)15/h7-9,13H,1-6H3;4-5,10H,1-3H3.
What are the key properties of 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione;4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione?
6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione;4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione has a molecular weight of 530.62 g/mol, XLogP of 5.52, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione;4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione is sourced from PubChem (CID 177346140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).