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

C16H16O7 — CID 160620159

IUPAC3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.O=C1OC(=O)C2CCCCC12
InChIInChI=1S/C8H6O4.C8H10O3/c9-7(10)5-3-1-2-4-6(5)8(11)12;9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,(H,9,10)(H,11,12);5-6H,1-4H2
InChIKeyRGPHSMOYFCQLOH-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.96
Rot. Bonds2

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

3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;phthalic acid (PubChem CID 160620159) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;phthalic acid.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;phthalic acid
PubChem CID160620159
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.O=C1OC(=O)C2CCCCC12
InChIInChI=1S/C8H6O4.C8H10O3/c9-7(10)5-3-1-2-4-6(5)8(11)12;9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,(H,9,10)(H,11,12);5-6H,1-4H2
InChIKeyRGPHSMOYFCQLOH-UHFFFAOYSA-N
XLogP1.96
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;phthalic acid?
The IUPAC name of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;phthalic acid (CID 160620159) is 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;phthalic acid.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;phthalic acid?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;phthalic acid is O=C(O)c1ccccc1C(=O)O.O=C1OC(=O)C2CCCCC12.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;phthalic acid?
The InChIKey is RGPHSMOYFCQLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C8H10O3/c9-7(10)5-3-1-2-4-6(5)8(11)12;9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,(H,9,10)(H,11,12);5-6H,1-4H2.
What are the key properties of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;phthalic acid?
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;phthalic acid has a molecular weight of 320.30 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;phthalic acid is sourced from PubChem (CID 160620159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).