4,5,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one

C10H10O5 — CID 74193127

IUPAC4,5,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1OC(=O)c2c(O)ccc(O)c2C1O
InChIInChI=1S/C10H10O5/c1-4-9(13)7-5(11)2-3-6(12)8(7)10(14)15-4/h2-4,9,11-13H,1H3
InChIKeyUKOUEEGEHXWHHO-UHFFFAOYSA-N
MW210.18 g/mol
LogP0.69
Rot. Bonds

About 4,5,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one

4,5,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 74193127) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is 4,5,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name4,5,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID74193127
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name4,5,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1OC(=O)c2c(O)ccc(O)c2C1O
InChIInChI=1S/C10H10O5/c1-4-9(13)7-5(11)2-3-6(12)8(7)10(14)15-4/h2-4,9,11-13H,1H3
InChIKeyUKOUEEGEHXWHHO-UHFFFAOYSA-N
XLogP0.69
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 4,5,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one (CID 74193127) is 4,5,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 4,5,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 4,5,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one is CC1OC(=O)c2c(O)ccc(O)c2C1O.
What is the InChIKey of 4,5,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is UKOUEEGEHXWHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-4-9(13)7-5(11)2-3-6(12)8(7)10(14)15-4/h2-4,9,11-13H,1H3.
What are the key properties of 4,5,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
4,5,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 210.18 g/mol, XLogP of 0.69, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 74193127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).