(8aS)-2,8,8,8a-tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione

C17H20O4 — CID 101390021

IUPAC(8aS)-2,8,8,8a-tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione
SMILESCC1=CC2=C(C(C)C)C3=C(C(=O)OC3=O)C(C)(C)[C@]2(C)O1
InChIInChI=1S/C17H20O4/c1-8(2)11-10-7-9(3)21-17(10,6)16(4,5)13-12(11)14(18)20-15(13)19/h7-8H,1-6H3/t17-/m1/s1
InChIKeyWVEICGGHHBTNCT-QGZVFWFLSA-N
MW288.34 g/mol
LogP3.05
Rot. Bonds1

About (8aS)-2,8,8,8a-tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione

(8aS)-2,8,8,8a-tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione (PubChem CID 101390021) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (8aS)-2,8,8,8a-tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione.

Molecular Properties

Compound Name(8aS)-2,8,8,8a-tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione
PubChem CID101390021
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(8aS)-2,8,8,8a-tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione
SMILESCC1=CC2=C(C(C)C)C3=C(C(=O)OC3=O)C(C)(C)[C@]2(C)O1
InChIInChI=1S/C17H20O4/c1-8(2)11-10-7-9(3)21-17(10,6)16(4,5)13-12(11)14(18)20-15(13)19/h7-8H,1-6H3/t17-/m1/s1
InChIKeyWVEICGGHHBTNCT-QGZVFWFLSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8aS)-2,8,8,8a-tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione with MolForge

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Related Compounds

hiiranlactone C
CID 52912460
7,7a-Dihydro-2,4,7,7,7a-pentamethylbenzo(b)furan-5,6-dicarboxylic anhydride
CID 14716578
Methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 14587118
[(3aS,7aS)-7-methyl-3a-(4-methylpent-3-enyl)-3-oxo-1,7a-dihydro-2-benzofuran-5-yl] acetate
CID 10913278
methyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate
CID 642904
4,4-Diethyl-11-methyl-3,8,12-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10-triene-7,13-dione
CID 12027690
2,2,3,6-tetramethyl-3H-furo[3,2-c]pyran-4-one
CID 15855951
(3Z)-3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione
CID 59146381
(8aS)-2,4,8,8,8a-pentamethylfuro[3,4-f][1]benzofuran-5,7-dione
CID 59164119
3-(5-Hydroxy-2,3,4,4,6-pentamethyl-1-benzofuran-2-yl)propanoic acid
CID 67637219
4-Hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 68544123
3-Butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione
CID 72528393

Frequently Asked Questions

What is the IUPAC name of (8aS)-2,8,8,8a-tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione?
The IUPAC name of (8aS)-2,8,8,8a-tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione (CID 101390021) is (8aS)-2,8,8,8a-tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione.
What is the SMILES notation for (8aS)-2,8,8,8a-tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione?
The canonical SMILES for (8aS)-2,8,8,8a-tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione is CC1=CC2=C(C(C)C)C3=C(C(=O)OC3=O)C(C)(C)[C@]2(C)O1.
What is the InChIKey of (8aS)-2,8,8,8a-tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione?
The InChIKey is WVEICGGHHBTNCT-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H20O4/c1-8(2)11-10-7-9(3)21-17(10,6)16(4,5)13-12(11)14(18)20-15(13)19/h7-8H,1-6H3/t17-/m1/s1.
What are the key properties of (8aS)-2,8,8,8a-tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione?
(8aS)-2,8,8,8a-tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione has a molecular weight of 288.34 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2,8,8,8a-tetramethyl-4-propan-2-ylfuro[3,4-f][1]benzofuran-5,7-dione is sourced from PubChem (CID 101390021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).