Edmba

C20H16O — CID 38354

IUPAC12,19-dimethyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-1(19),5,7,9,11,13,15,17-octaene
SMILESCC1=C2C3C(O3)C4=CC=CC=C4C2=C(C5=CC=CC=C15)C
InChIInChI=1S/C20H16O/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19-20(18)21-19/h3-10,19-20H,1-2H3
InChIKeyHVGNLIKFFBYBQM-UHFFFAOYSA-N
MW272.30 g/mol
LogP4.60
Rot. Bonds

About Edmba

Edmba (PubChem CID 38354) has the molecular formula C20H16O and a molecular weight of 272.30 g/mol. Its IUPAC name is 12,19-dimethyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-1(19),5,7,9,11,13,15,17-octaene.

Molecular Properties

Compound NameEdmba
PubChem CID38354
Molecular FormulaC20H16O
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name12,19-dimethyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-1(19),5,7,9,11,13,15,17-octaene
SMILESCC1=C2C3C(O3)C4=CC=CC=C4C2=C(C5=CC=CC=C15)C
InChIInChI=1S/C20H16O/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19-20(18)21-19/h3-10,19-20H,1-2H3
InChIKeyHVGNLIKFFBYBQM-UHFFFAOYSA-N
XLogP4.60
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity418

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Edmba?
The IUPAC name of Edmba (CID 38354) is 12,19-dimethyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-1(19),5,7,9,11,13,15,17-octaene.
What is the SMILES notation for Edmba?
The canonical SMILES for Edmba is CC1=C2C3C(O3)C4=CC=CC=C4C2=C(C5=CC=CC=C15)C.
What is the InChIKey of Edmba?
The InChIKey is HVGNLIKFFBYBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19-20(18)21-19/h3-10,19-20H,1-2H3.
What are the key properties of Edmba?
Edmba has a molecular weight of 272.30 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Edmba is sourced from PubChem (CID 38354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).