5,6,7-trimethoxy-4-methyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene

C15H22O3 — CID 616670

IUPAC5,6,7-trimethoxy-4-methyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene
SMILESCOC1=CCC2=C(C(OC)=C1OC)C(C)CCC2
InChIInChI=1S/C15H22O3/c1-10-6-5-7-11-8-9-12(16-2)14(17-3)15(18-4)13(10)11/h9-10H,5-8H2,1-4H3
InChIKeyYMNYENSBSCGVHM-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.54
Rot. Bonds3

About 5,6,7-trimethoxy-4-methyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene

5,6,7-trimethoxy-4-methyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene (PubChem CID 616670) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5,6,7-trimethoxy-4-methyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene.

Molecular Properties

Compound Name5,6,7-trimethoxy-4-methyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene
PubChem CID616670
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name5,6,7-trimethoxy-4-methyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene
SMILESCOC1=CCC2=C(C(OC)=C1OC)C(C)CCC2
InChIInChI=1S/C15H22O3/c1-10-6-5-7-11-8-9-12(16-2)14(17-3)15(18-4)13(10)11/h9-10H,5-8H2,1-4H3
InChIKeyYMNYENSBSCGVHM-UHFFFAOYSA-N
XLogP3.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethoxy-4-methyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene?
The IUPAC name of 5,6,7-trimethoxy-4-methyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene (CID 616670) is 5,6,7-trimethoxy-4-methyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene.
What is the SMILES notation for 5,6,7-trimethoxy-4-methyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene?
The canonical SMILES for 5,6,7-trimethoxy-4-methyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene is COC1=CCC2=C(C(OC)=C1OC)C(C)CCC2.
What is the InChIKey of 5,6,7-trimethoxy-4-methyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene?
The InChIKey is YMNYENSBSCGVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-6-5-7-11-8-9-12(16-2)14(17-3)15(18-4)13(10)11/h9-10H,5-8H2,1-4H3.
What are the key properties of 5,6,7-trimethoxy-4-methyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene?
5,6,7-trimethoxy-4-methyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene has a molecular weight of 250.34 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxy-4-methyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene is sourced from PubChem (CID 616670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).