12,19-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),3,9,11,13,15,17-octaene

C20H16O — CID 53297434

IUPAC12,19-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),3,9,11,13,15,17-octaene
SMILESCc1c2ccccc2c(C)c2c3c(ccc12)C1OC1C=C3
InChIInChI=1S/C20H16O/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18-20(17)21-18/h3-10,18,20H,1-2H3
InChIKeyUZKWBBZEYBCHIN-UHFFFAOYSA-N
MW272.35 g/mol
LogP5.08
Rot. Bonds

About 12,19-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),3,9,11,13,15,17-octaene

12,19-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),3,9,11,13,15,17-octaene (PubChem CID 53297434) has the molecular formula C20H16O and a molecular weight of 272.35 g/mol. Its IUPAC name is 12,19-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),3,9,11,13,15,17-octaene.

Molecular Properties

Compound Name12,19-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),3,9,11,13,15,17-octaene
PubChem CID53297434
Molecular FormulaC20H16O
Molecular Weight272.35 g/mol
Exact Mass272.12
IUPAC Name12,19-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),3,9,11,13,15,17-octaene
SMILESCc1c2ccccc2c(C)c2c3c(ccc12)C1OC1C=C3
InChIInChI=1S/C20H16O/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18-20(17)21-18/h3-10,18,20H,1-2H3
InChIKeyUZKWBBZEYBCHIN-UHFFFAOYSA-N
XLogP5.08
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.35
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12,19-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),3,9,11,13,15,17-octaene?
The IUPAC name of 12,19-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),3,9,11,13,15,17-octaene (CID 53297434) is 12,19-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),3,9,11,13,15,17-octaene.
What is the SMILES notation for 12,19-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),3,9,11,13,15,17-octaene?
The canonical SMILES for 12,19-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),3,9,11,13,15,17-octaene is Cc1c2ccccc2c(C)c2c3c(ccc12)C1OC1C=C3.
What is the InChIKey of 12,19-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),3,9,11,13,15,17-octaene?
The InChIKey is UZKWBBZEYBCHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18-20(17)21-18/h3-10,18,20H,1-2H3.
What are the key properties of 12,19-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),3,9,11,13,15,17-octaene?
12,19-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),3,9,11,13,15,17-octaene has a molecular weight of 272.35 g/mol, XLogP of 5.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,19-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),3,9,11,13,15,17-octaene is sourced from PubChem (CID 53297434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).