8-hydroxy-7-methoxy-3-methyl-1H-cyclohepta[c]pyran-9-one

C12H12O4 — CID 137248626

IUPAC8-hydroxy-7-methoxy-3-methyl-1H-cyclohepta[c]pyran-9-one
SMILESCOc1ccc2c(c(=O)c1O)COC(C)=C2
InChIInChI=1S/C12H12O4/c1-7-5-8-3-4-10(15-2)12(14)11(13)9(8)6-16-7/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyALSNOHDARCSIRM-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.65
Rot. Bonds1

About 8-hydroxy-7-methoxy-3-methyl-1H-cyclohepta[c]pyran-9-one

8-hydroxy-7-methoxy-3-methyl-1H-cyclohepta[c]pyran-9-one (PubChem CID 137248626) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 8-hydroxy-7-methoxy-3-methyl-1H-cyclohepta[c]pyran-9-one.

Molecular Properties

Compound Name8-hydroxy-7-methoxy-3-methyl-1H-cyclohepta[c]pyran-9-one
PubChem CID137248626
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name8-hydroxy-7-methoxy-3-methyl-1H-cyclohepta[c]pyran-9-one
SMILESCOc1ccc2c(c(=O)c1O)COC(C)=C2
InChIInChI=1S/C12H12O4/c1-7-5-8-3-4-10(15-2)12(14)11(13)9(8)6-16-7/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyALSNOHDARCSIRM-UHFFFAOYSA-N
XLogP1.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-7-methoxy-3-methyl-1H-cyclohepta[c]pyran-9-one?
The IUPAC name of 8-hydroxy-7-methoxy-3-methyl-1H-cyclohepta[c]pyran-9-one (CID 137248626) is 8-hydroxy-7-methoxy-3-methyl-1H-cyclohepta[c]pyran-9-one.
What is the SMILES notation for 8-hydroxy-7-methoxy-3-methyl-1H-cyclohepta[c]pyran-9-one?
The canonical SMILES for 8-hydroxy-7-methoxy-3-methyl-1H-cyclohepta[c]pyran-9-one is COc1ccc2c(c(=O)c1O)COC(C)=C2.
What is the InChIKey of 8-hydroxy-7-methoxy-3-methyl-1H-cyclohepta[c]pyran-9-one?
The InChIKey is ALSNOHDARCSIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-7-5-8-3-4-10(15-2)12(14)11(13)9(8)6-16-7/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 8-hydroxy-7-methoxy-3-methyl-1H-cyclohepta[c]pyran-9-one?
8-hydroxy-7-methoxy-3-methyl-1H-cyclohepta[c]pyran-9-one has a molecular weight of 220.22 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-7-methoxy-3-methyl-1H-cyclohepta[c]pyran-9-one is sourced from PubChem (CID 137248626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).