3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid

C10H14O5 — CID 144775444

IUPAC3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid
SMILESCC(=O)O.O=C1OC(=O)C2CCCCC12
InChIInChI=1S/C8H10O3.C2H4O2/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-2(3)4/h5-6H,1-4H2;1H3,(H,3,4)
InChIKeyWVMHNQRYGBTBLV-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.97
Rot. Bonds

About 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid

3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid (PubChem CID 144775444) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid
PubChem CID144775444
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid
SMILESCC(=O)O.O=C1OC(=O)C2CCCCC12
InChIInChI=1S/C8H10O3.C2H4O2/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-2(3)4/h5-6H,1-4H2;1H3,(H,3,4)
InChIKeyWVMHNQRYGBTBLV-UHFFFAOYSA-N
XLogP0.97
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine
CID 159173546
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;phthalic acid
CID 160620159
1-acetyl-3,4,4a,7a-tetrahydro-2H-furo[3,4-b]pyridine-5,7-dione
CID 75251326
(1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione
CID 95907328
(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid
CID 167239882
(3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid
CID 11041716
(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone
CID 139050845
(3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98042897
(1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone
CID 7052269
(3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 54251539
acetic acid;cyclohexylcyclohexane
CID 67293698
5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 88902926

Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid?
The IUPAC name of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid (CID 144775444) is 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid is CC(=O)O.O=C1OC(=O)C2CCCCC12.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid?
The InChIKey is WVMHNQRYGBTBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.C2H4O2/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-2(3)4/h5-6H,1-4H2;1H3,(H,3,4).
What are the key properties of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid?
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid has a molecular weight of 214.22 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid is sourced from PubChem (CID 144775444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).