6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one

C11H10O5 — CID 59053402

IUPAC6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one
SMILESCc1c(CO)oc(=O)c2c(O)cc(O)cc12
InChIInChI=1S/C11H10O5/c1-5-7-2-6(13)3-8(14)10(7)11(15)16-9(5)4-12/h2-3,12-14H,4H2,1H3
InChIKeyXPGJGHYAPHTRIM-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.00
Rot. Bonds1

About 6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one

6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one (PubChem CID 59053402) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one.

Molecular Properties

Compound Name6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one
PubChem CID59053402
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one
SMILESCc1c(CO)oc(=O)c2c(O)cc(O)cc12
InChIInChI=1S/C11H10O5/c1-5-7-2-6(13)3-8(14)10(7)11(15)16-9(5)4-12/h2-3,12-14H,4H2,1H3
InChIKeyXPGJGHYAPHTRIM-UHFFFAOYSA-N
XLogP1.00
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one?
The IUPAC name of 6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one (CID 59053402) is 6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one.
What is the SMILES notation for 6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one?
The canonical SMILES for 6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one is Cc1c(CO)oc(=O)c2c(O)cc(O)cc12.
What is the InChIKey of 6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one?
The InChIKey is XPGJGHYAPHTRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-5-7-2-6(13)3-8(14)10(7)11(15)16-9(5)4-12/h2-3,12-14H,4H2,1H3.
What are the key properties of 6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one?
6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one has a molecular weight of 222.20 g/mol, XLogP of 1.00, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one is sourced from PubChem (CID 59053402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).