21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

C30H24O3 — CID 159133758

IUPAC21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESC1=CC2OC1c1ccccc12.c1ccc2c(c1)C1OC2C2C1C1C3OC(c4ccccc43)C21
InChIInChI=1S/C20H16O2.C10H8O/c1-2-6-10-9(5-1)17-13-14(18(10)21-17)16-15(13)19-11-7-3-4-8-12(11)20(16)22-19;1-2-4-8-7(3-1)9-5-6-10(8)11-9/h1-8,13-20H;1-6,9-10H
InChIKeyKHFKLLUJQOAPNU-UHFFFAOYSA-N
MW432.52 g/mol
LogP6.49
Rot. Bonds

About 21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (PubChem CID 159133758) has the molecular formula C30H24O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.

Molecular Properties

Compound Name21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
PubChem CID159133758
Molecular FormulaC30H24O3
Molecular Weight432.52 g/mol
Exact Mass432.17
IUPAC Name21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESC1=CC2OC1c1ccccc12.c1ccc2c(c1)C1OC2C2C1C1C3OC(c4ccccc43)C21
InChIInChI=1S/C20H16O2.C10H8O/c1-2-6-10-9(5-1)17-13-14(18(10)21-17)16-15(13)19-11-7-3-4-8-12(11)20(16)22-19;1-2-4-8-7(3-1)9-5-6-10(8)11-9/h1-8,13-20H;1-6,9-10H
InChIKeyKHFKLLUJQOAPNU-UHFFFAOYSA-N
XLogP6.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The IUPAC name of 21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (CID 159133758) is 21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.
What is the SMILES notation for 21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The canonical SMILES for 21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is C1=CC2OC1c1ccccc12.c1ccc2c(c1)C1OC2C2C1C1C3OC(c4ccccc43)C21.
What is the InChIKey of 21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The InChIKey is KHFKLLUJQOAPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O2.C10H8O/c1-2-6-10-9(5-1)17-13-14(18(10)21-17)16-15(13)19-11-7-3-4-8-12(11)20(16)22-19;1-2-4-8-7(3-1)9-5-6-10(8)11-9/h1-8,13-20H;1-6,9-10H.
What are the key properties of 21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene has a molecular weight of 432.52 g/mol, XLogP of 6.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is sourced from PubChem (CID 159133758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).