2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one

C15H20O3 — CID 62934537

IUPAC2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
SMILESCOc1cc2c(cc1OC)C(=O)CC(C)(C)CC2
InChIInChI=1S/C15H20O3/c1-15(2)6-5-10-7-13(17-3)14(18-4)8-11(10)12(16)9-15/h7-8H,5-6,9H2,1-4H3
InChIKeyXRLJCLKLUIIRII-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.25
Rot. Bonds2

About 2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one

2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one (PubChem CID 62934537) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one.

Molecular Properties

Compound Name2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
PubChem CID62934537
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
SMILESCOc1cc2c(cc1OC)C(=O)CC(C)(C)CC2
InChIInChI=1S/C15H20O3/c1-15(2)6-5-10-7-13(17-3)14(18-4)8-11(10)12(16)9-15/h7-8H,5-6,9H2,1-4H3
InChIKeyXRLJCLKLUIIRII-UHFFFAOYSA-N
XLogP3.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one?
The IUPAC name of 2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one (CID 62934537) is 2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one.
What is the SMILES notation for 2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one?
The canonical SMILES for 2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one is COc1cc2c(cc1OC)C(=O)CC(C)(C)CC2.
What is the InChIKey of 2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one?
The InChIKey is XRLJCLKLUIIRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-15(2)6-5-10-7-13(17-3)14(18-4)8-11(10)12(16)9-15/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one?
2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one has a molecular weight of 248.32 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one is sourced from PubChem (CID 62934537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).