6-methoxyspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]

C21H22O — CID 67994311

IUPAC6-methoxyspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]
SMILESCOc1ccc2cc3c(cc2c1)CC1(CC3)CC2=CCC1C2
InChIInChI=1S/C21H22O/c1-22-20-5-3-15-9-16-6-7-21(12-14-2-4-19(21)8-14)13-18(16)10-17(15)11-20/h2-3,5,9-11,19H,4,6-8,12-13H2,1H3
InChIKeyBMQCUMYXXAPKRA-UHFFFAOYSA-N
MW290.41 g/mol
LogP5.06
Rot. Bonds1

About 6-methoxyspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]

6-methoxyspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene] (PubChem CID 67994311) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is 6-methoxyspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene].

Molecular Properties

Compound Name6-methoxyspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]
PubChem CID67994311
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name6-methoxyspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]
SMILESCOc1ccc2cc3c(cc2c1)CC1(CC3)CC2=CCC1C2
InChIInChI=1S/C21H22O/c1-22-20-5-3-15-9-16-6-7-21(12-14-2-4-19(21)8-14)13-18(16)10-17(15)11-20/h2-3,5,9-11,19H,4,6-8,12-13H2,1H3
InChIKeyBMQCUMYXXAPKRA-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxyspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]?
The IUPAC name of 6-methoxyspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene] (CID 67994311) is 6-methoxyspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene].
What is the SMILES notation for 6-methoxyspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]?
The canonical SMILES for 6-methoxyspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene] is COc1ccc2cc3c(cc2c1)CC1(CC3)CC2=CCC1C2.
What is the InChIKey of 6-methoxyspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]?
The InChIKey is BMQCUMYXXAPKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O/c1-22-20-5-3-15-9-16-6-7-21(12-14-2-4-19(21)8-14)13-18(16)10-17(15)11-20/h2-3,5,9-11,19H,4,6-8,12-13H2,1H3.
What are the key properties of 6-methoxyspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]?
6-methoxyspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene] has a molecular weight of 290.41 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxyspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene] is sourced from PubChem (CID 67994311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).