7-methyl-3a,6-dihydro-2-benzofuran-1,3-dione

C9H8O3 — CID 91476741

IUPAC7-methyl-3a,6-dihydro-2-benzofuran-1,3-dione
SMILESCC1=C2C(=O)OC(=O)C2C=CC1
InChIInChI=1S/C9H8O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2,4,6H,3H2,1H3
InChIKeySLEPMYSMPPOMJJ-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.96
Rot. Bonds

About 7-methyl-3a,6-dihydro-2-benzofuran-1,3-dione

7-methyl-3a,6-dihydro-2-benzofuran-1,3-dione (PubChem CID 91476741) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 7-methyl-3a,6-dihydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name7-methyl-3a,6-dihydro-2-benzofuran-1,3-dione
PubChem CID91476741
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name7-methyl-3a,6-dihydro-2-benzofuran-1,3-dione
SMILESCC1=C2C(=O)OC(=O)C2C=CC1
InChIInChI=1S/C9H8O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2,4,6H,3H2,1H3
InChIKeySLEPMYSMPPOMJJ-UHFFFAOYSA-N
XLogP0.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-methyl-5-propyl-3H-pyran-2,6-dione
CID 135121408
9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 90482216
7-oxabicyclo[4.1.0]hept-4-en-2-one
CID 88598101
(3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98042897
(1R,7R)-4,10-dioxatricyclo[5.2.1.02,6]deca-2(6),8-diene-3,5-dione
CID 98116501
ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 159354457
2-dotriacontyl-2,5-dihydropyran-6-one
CID 123999282
5-phenyl-2,5-dihydropyran-6-one
CID 57166672
6-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
CID 123220505
2-cyclopropyl-1,3-dimethylcyclohepta-1,3,5-triene
CID 121009040
6,6a-dihydrocyclopenta[c]furan-1,3,5-trione
CID 87961576
4,8-dimethyl-1,7-dihydrocyclohepta[c]furan-3-one
CID 143996276

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3a,6-dihydro-2-benzofuran-1,3-dione?
The IUPAC name of 7-methyl-3a,6-dihydro-2-benzofuran-1,3-dione (CID 91476741) is 7-methyl-3a,6-dihydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 7-methyl-3a,6-dihydro-2-benzofuran-1,3-dione?
The canonical SMILES for 7-methyl-3a,6-dihydro-2-benzofuran-1,3-dione is CC1=C2C(=O)OC(=O)C2C=CC1.
What is the InChIKey of 7-methyl-3a,6-dihydro-2-benzofuran-1,3-dione?
The InChIKey is SLEPMYSMPPOMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2,4,6H,3H2,1H3.
What are the key properties of 7-methyl-3a,6-dihydro-2-benzofuran-1,3-dione?
7-methyl-3a,6-dihydro-2-benzofuran-1,3-dione has a molecular weight of 164.16 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3a,6-dihydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 91476741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).