6,9-dihydroxy-3-methyl-1H-cyclohepta[c]pyran-7-one

C11H10O4 — CID 136631898

IUPAC6,9-dihydroxy-3-methyl-1H-cyclohepta[c]pyran-7-one
SMILESCC1=Cc2cc(O)c(=O)cc(O)c2CO1
InChIInChI=1S/C11H10O4/c1-6-2-7-3-10(13)11(14)4-9(12)8(7)5-15-6/h2-4,12H,5H2,1H3,(H,13,14)
InChIKeyWPYIGQPLAREAID-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.35
Rot. Bonds

About 6,9-dihydroxy-3-methyl-1H-cyclohepta[c]pyran-7-one

6,9-dihydroxy-3-methyl-1H-cyclohepta[c]pyran-7-one (PubChem CID 136631898) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 6,9-dihydroxy-3-methyl-1H-cyclohepta[c]pyran-7-one.

Molecular Properties

Compound Name6,9-dihydroxy-3-methyl-1H-cyclohepta[c]pyran-7-one
PubChem CID136631898
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name6,9-dihydroxy-3-methyl-1H-cyclohepta[c]pyran-7-one
SMILESCC1=Cc2cc(O)c(=O)cc(O)c2CO1
InChIInChI=1S/C11H10O4/c1-6-2-7-3-10(13)11(14)4-9(12)8(7)5-15-6/h2-4,12H,5H2,1H3,(H,13,14)
InChIKeyWPYIGQPLAREAID-UHFFFAOYSA-N
XLogP1.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,9-dihydroxy-3-methyl-1H-cyclohepta[c]pyran-7-one?
The IUPAC name of 6,9-dihydroxy-3-methyl-1H-cyclohepta[c]pyran-7-one (CID 136631898) is 6,9-dihydroxy-3-methyl-1H-cyclohepta[c]pyran-7-one.
What is the SMILES notation for 6,9-dihydroxy-3-methyl-1H-cyclohepta[c]pyran-7-one?
The canonical SMILES for 6,9-dihydroxy-3-methyl-1H-cyclohepta[c]pyran-7-one is CC1=Cc2cc(O)c(=O)cc(O)c2CO1.
What is the InChIKey of 6,9-dihydroxy-3-methyl-1H-cyclohepta[c]pyran-7-one?
The InChIKey is WPYIGQPLAREAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-6-2-7-3-10(13)11(14)4-9(12)8(7)5-15-6/h2-4,12H,5H2,1H3,(H,13,14).
What are the key properties of 6,9-dihydroxy-3-methyl-1H-cyclohepta[c]pyran-7-one?
6,9-dihydroxy-3-methyl-1H-cyclohepta[c]pyran-7-one has a molecular weight of 206.20 g/mol, XLogP of 1.35, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dihydroxy-3-methyl-1H-cyclohepta[c]pyran-7-one is sourced from PubChem (CID 136631898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).