7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione

C12H16O5 — CID 11831537

IUPAC7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione
SMILESCCCC1CC2=C(C(=O)O1)C(O)C(O)CC2=O
InChIInChI=1S/C12H16O5/c1-2-3-6-4-7-8(13)5-9(14)11(15)10(7)12(16)17-6/h6,9,11,14-15H,2-5H2,1H3
InChIKeyUJTPZWKMPAKALM-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.09
Rot. Bonds2

About 7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione

7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione (PubChem CID 11831537) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione.

Molecular Properties

Compound Name7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione
PubChem CID11831537
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione
SMILESCCCC1CC2=C(C(=O)O1)C(O)C(O)CC2=O
InChIInChI=1S/C12H16O5/c1-2-3-6-4-7-8(13)5-9(14)11(15)10(7)12(16)17-6/h6,9,11,14-15H,2-5H2,1H3
InChIKeyUJTPZWKMPAKALM-UHFFFAOYSA-N
XLogP0.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione?
The IUPAC name of 7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione (CID 11831537) is 7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione.
What is the SMILES notation for 7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione?
The canonical SMILES for 7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione is CCCC1CC2=C(C(=O)O1)C(O)C(O)CC2=O.
What is the InChIKey of 7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione?
The InChIKey is UJTPZWKMPAKALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-2-3-6-4-7-8(13)5-9(14)11(15)10(7)12(16)17-6/h6,9,11,14-15H,2-5H2,1H3.
What are the key properties of 7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione?
7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione has a molecular weight of 240.25 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione is sourced from PubChem (CID 11831537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).