4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

C10H14O3 — CID 549393

IUPAC4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESCC1CCC(C)C2C(=O)OC(=O)C12
InChIInChI=1S/C10H14O3/c1-5-3-4-6(2)8-7(5)9(11)13-10(8)12/h5-8H,3-4H2,1-2H3
InChIKeyDKEVJZAPFJJLJS-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.37
Rot. Bonds

About 4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (PubChem CID 549393) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
PubChem CID549393
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESCC1CCC(C)C2C(=O)OC(=O)C12
InChIInChI=1S/C10H14O3/c1-5-3-4-6(2)8-7(5)9(11)13-10(8)12/h5-8H,3-4H2,1-2H3
InChIKeyDKEVJZAPFJJLJS-UHFFFAOYSA-N
XLogP1.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
CID 20681928
(3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 54251539
(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
CID 59360185
(1R,2R,6R,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98150795
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036
(2S,6R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 57216876
(1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98049502
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048070
4,10-dioxatetracyclo[5.5.0.02,6.08,12]dodecane-3,5,9,11-tetrone
CID 12717041
(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 87492074
(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
CID 58915690
(3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98047488

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The IUPAC name of 4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (CID 549393) is 4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is CC1CCC(C)C2C(=O)OC(=O)C12.
What is the InChIKey of 4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The InChIKey is DKEVJZAPFJJLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-5-3-4-6(2)8-7(5)9(11)13-10(8)12/h5-8H,3-4H2,1-2H3.
What are the key properties of 4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione has a molecular weight of 182.22 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 549393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).