7-methyl-5-(2-oxooxolan-3-yl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione

C13H14O5 — CID 123495143

IUPAC7-methyl-5-(2-oxooxolan-3-yl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1=C2C(=O)OC(=O)C2CC(C2CCOC2=O)C1
InChIInChI=1S/C13H14O5/c1-6-4-7(8-2-3-17-11(8)14)5-9-10(6)13(16)18-12(9)15/h7-9H,2-5H2,1H3
InChIKeyLHJCULQSQHFRGY-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.98
Rot. Bonds1

About 7-methyl-5-(2-oxooxolan-3-yl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione

7-methyl-5-(2-oxooxolan-3-yl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 123495143) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 7-methyl-5-(2-oxooxolan-3-yl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name7-methyl-5-(2-oxooxolan-3-yl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
PubChem CID123495143
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name7-methyl-5-(2-oxooxolan-3-yl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1=C2C(=O)OC(=O)C2CC(C2CCOC2=O)C1
InChIInChI=1S/C13H14O5/c1-6-4-7(8-2-3-17-11(8)14)5-9-10(6)13(16)18-12(9)15/h7-9H,2-5H2,1H3
InChIKeyLHJCULQSQHFRGY-UHFFFAOYSA-N
XLogP0.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-methyl-5-(2-oxooxolan-3-yl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione with MolForge

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Related Compounds

(3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one
CID 10402679
10-Butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
CID 162933028
(3aE,6E,10R,10aR)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one
CID 163066519
(3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one
CID 163066521
Norbornene anhydride
CID 53721977
Ethyl 4,4,6-trimethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2-benzofuran-5-carboxylate
CID 363374
7-Methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
CID 54530942
Diethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate
CID 134941337
(3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 154720439
(3aE,6Z,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one
CID 163066520
Dictyolactone
CID 171120074
Diethyl bicyclo[2.2.1]hept-1-ene-2,3-dicarboxylate
CID 19795045

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-(2-oxooxolan-3-yl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 7-methyl-5-(2-oxooxolan-3-yl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione (CID 123495143) is 7-methyl-5-(2-oxooxolan-3-yl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 7-methyl-5-(2-oxooxolan-3-yl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 7-methyl-5-(2-oxooxolan-3-yl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione is CC1=C2C(=O)OC(=O)C2CC(C2CCOC2=O)C1.
What is the InChIKey of 7-methyl-5-(2-oxooxolan-3-yl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is LHJCULQSQHFRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-6-4-7(8-2-3-17-11(8)14)5-9-10(6)13(16)18-12(9)15/h7-9H,2-5H2,1H3.
What are the key properties of 7-methyl-5-(2-oxooxolan-3-yl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
7-methyl-5-(2-oxooxolan-3-yl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 250.25 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-(2-oxooxolan-3-yl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 123495143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).