4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione

C18H20O6 — CID 160717620

IUPAC4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1C=CC2C(=O)OC(=O)C2C1.CC1CC=CC2C(=O)OC(=O)C12
InChIInChI=1S/2C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10;1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3;2,4-7H,3H2,1H3
InChIKeyRSRKNYPBAIROBZ-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.80
Rot. Bonds

About 4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione

4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 160717620) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is 4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID160717620
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1C=CC2C(=O)OC(=O)C2C1.CC1CC=CC2C(=O)OC(=O)C12
InChIInChI=1S/2C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10;1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3;2,4-7H,3H2,1H3
InChIKeyRSRKNYPBAIROBZ-UHFFFAOYSA-N
XLogP1.80
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione with MolForge

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Related Compounds

(3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98047488
(3aR,5R,7aS)-5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98048518
(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
CID 102109216
4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 150351814
4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 154161272
(3aS,4S,7aR)-4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 11321163
3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 167583622
4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
CID 20681928
4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 54179901
[(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate
CID 124920226
10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone
CID 91428060
5,6-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 54120141

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (CID 160717620) is 4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is CC1C=CC2C(=O)OC(=O)C2C1.CC1CC=CC2C(=O)OC(=O)C12.
What is the InChIKey of 4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is RSRKNYPBAIROBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10;1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3;2,4-7H,3H2,1H3.
What are the key properties of 4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 332.35 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 160717620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).