3,4-dimethyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one

C17H16O3 — CID 854722

IUPAC3,4-dimethyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one
SMILESCc1coc2c1c(C)cc1oc(=O)c3c(c12)CCCC3
InChIInChI=1S/C17H16O3/c1-9-7-13-15(16-14(9)10(2)8-19-16)11-5-3-4-6-12(11)17(18)20-13/h7-8H,3-6H2,1-2H3
InChIKeySGROEAMAKFRPAR-UHFFFAOYSA-N
MW268.31 g/mol
LogP4.03
Rot. Bonds

About 3,4-dimethyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one

3,4-dimethyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one (PubChem CID 854722) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3,4-dimethyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one.

Molecular Properties

Compound Name3,4-dimethyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one
PubChem CID854722
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3,4-dimethyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one
SMILESCc1coc2c1c(C)cc1oc(=O)c3c(c12)CCCC3
InChIInChI=1S/C17H16O3/c1-9-7-13-15(16-14(9)10(2)8-19-16)11-5-3-4-6-12(11)17(18)20-13/h7-8H,3-6H2,1-2H3
InChIKeySGROEAMAKFRPAR-UHFFFAOYSA-N
XLogP4.03
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one?
The IUPAC name of 3,4-dimethyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one (CID 854722) is 3,4-dimethyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one.
What is the SMILES notation for 3,4-dimethyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one?
The canonical SMILES for 3,4-dimethyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one is Cc1coc2c1c(C)cc1oc(=O)c3c(c12)CCCC3.
What is the InChIKey of 3,4-dimethyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one?
The InChIKey is SGROEAMAKFRPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-9-7-13-15(16-14(9)10(2)8-19-16)11-5-3-4-6-12(11)17(18)20-13/h7-8H,3-6H2,1-2H3.
What are the key properties of 3,4-dimethyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one?
3,4-dimethyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one has a molecular weight of 268.31 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-8,9,10,11-tetrahydro-[1]benzofuro[6,7-c]isochromen-7-one is sourced from PubChem (CID 854722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).