7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde

C12H12O5 — CID 3520232

IUPAC7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde
SMILESCC1=CC2=C(C=O)C(=O)C(C)(O)C(O)C2=CO1
InChIInChI=1S/C12H12O5/c1-6-3-7-8(4-13)10(14)12(2,16)11(15)9(7)5-17-6/h3-5,11,15-16H,1-2H3
InChIKeyQVMUHZHZYCDMAI-UHFFFAOYSA-N
MW236.22 g/mol
LogP-0.01
Rot. Bonds1

About 7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde

7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde (PubChem CID 3520232) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde.

Molecular Properties

Compound Name7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde
PubChem CID3520232
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde
SMILESCC1=CC2=C(C=O)C(=O)C(C)(O)C(O)C2=CO1
InChIInChI=1S/C12H12O5/c1-6-3-7-8(4-13)10(14)12(2,16)11(15)9(7)5-17-6/h3-5,11,15-16H,1-2H3
InChIKeyQVMUHZHZYCDMAI-UHFFFAOYSA-N
XLogP-0.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde?
The IUPAC name of 7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde (CID 3520232) is 7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde.
What is the SMILES notation for 7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde?
The canonical SMILES for 7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde is CC1=CC2=C(C=O)C(=O)C(C)(O)C(O)C2=CO1.
What is the InChIKey of 7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde?
The InChIKey is QVMUHZHZYCDMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-6-3-7-8(4-13)10(14)12(2,16)11(15)9(7)5-17-6/h3-5,11,15-16H,1-2H3.
What are the key properties of 7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde?
7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde has a molecular weight of 236.22 g/mol, XLogP of -0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde is sourced from PubChem (CID 3520232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).