19-oxahexacyclo[12.9.0.03,12.04,9.015,21.018,20]tricosa-1,3(12),4(9),7,10,13,15(21),16,22-nonaene

C22H16O — CID 154699726

IUPAC19-oxahexacyclo[12.9.0.03,12.04,9.015,21.018,20]tricosa-1,3(12),4(9),7,10,13,15(21),16,22-nonaene
SMILESC1=Cc2ccc3cc4c5c(ccc4cc3c2CC1)C1OC1C=C5
InChIInChI=1S/C22H16O/c1-2-4-16-13(3-1)5-6-14-12-20-15(11-19(14)16)7-8-18-17(20)9-10-21-22(18)23-21/h1,3,5-12,21-22H,2,4H2
InChIKeyJXNLSXIURKVPSX-UHFFFAOYSA-N
MW296.37 g/mol
LogP5.42
Rot. Bonds

About 19-oxahexacyclo[12.9.0.03,12.04,9.015,21.018,20]tricosa-1,3(12),4(9),7,10,13,15(21),16,22-nonaene

19-oxahexacyclo[12.9.0.03,12.04,9.015,21.018,20]tricosa-1,3(12),4(9),7,10,13,15(21),16,22-nonaene (PubChem CID 154699726) has the molecular formula C22H16O and a molecular weight of 296.37 g/mol. Its IUPAC name is 19-oxahexacyclo[12.9.0.03,12.04,9.015,21.018,20]tricosa-1,3(12),4(9),7,10,13,15(21),16,22-nonaene.

Molecular Properties

Compound Name19-oxahexacyclo[12.9.0.03,12.04,9.015,21.018,20]tricosa-1,3(12),4(9),7,10,13,15(21),16,22-nonaene
PubChem CID154699726
Molecular FormulaC22H16O
Molecular Weight296.37 g/mol
Exact Mass296.12
IUPAC Name19-oxahexacyclo[12.9.0.03,12.04,9.015,21.018,20]tricosa-1,3(12),4(9),7,10,13,15(21),16,22-nonaene
SMILESC1=Cc2ccc3cc4c5c(ccc4cc3c2CC1)C1OC1C=C5
InChIInChI=1S/C22H16O/c1-2-4-16-13(3-1)5-6-14-12-20-15(11-19(14)16)7-8-18-17(20)9-10-21-22(18)23-21/h1,3,5-12,21-22H,2,4H2
InChIKeyJXNLSXIURKVPSX-UHFFFAOYSA-N
XLogP5.42
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.37
LogP ≤ 55.42
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 19-oxahexacyclo[12.9.0.03,12.04,9.015,21.018,20]tricosa-1,3(12),4(9),7,10,13,15(21),16,22-nonaene?
The IUPAC name of 19-oxahexacyclo[12.9.0.03,12.04,9.015,21.018,20]tricosa-1,3(12),4(9),7,10,13,15(21),16,22-nonaene (CID 154699726) is 19-oxahexacyclo[12.9.0.03,12.04,9.015,21.018,20]tricosa-1,3(12),4(9),7,10,13,15(21),16,22-nonaene.
What is the SMILES notation for 19-oxahexacyclo[12.9.0.03,12.04,9.015,21.018,20]tricosa-1,3(12),4(9),7,10,13,15(21),16,22-nonaene?
The canonical SMILES for 19-oxahexacyclo[12.9.0.03,12.04,9.015,21.018,20]tricosa-1,3(12),4(9),7,10,13,15(21),16,22-nonaene is C1=Cc2ccc3cc4c5c(ccc4cc3c2CC1)C1OC1C=C5.
What is the InChIKey of 19-oxahexacyclo[12.9.0.03,12.04,9.015,21.018,20]tricosa-1,3(12),4(9),7,10,13,15(21),16,22-nonaene?
The InChIKey is JXNLSXIURKVPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O/c1-2-4-16-13(3-1)5-6-14-12-20-15(11-19(14)16)7-8-18-17(20)9-10-21-22(18)23-21/h1,3,5-12,21-22H,2,4H2.
What are the key properties of 19-oxahexacyclo[12.9.0.03,12.04,9.015,21.018,20]tricosa-1,3(12),4(9),7,10,13,15(21),16,22-nonaene?
19-oxahexacyclo[12.9.0.03,12.04,9.015,21.018,20]tricosa-1,3(12),4(9),7,10,13,15(21),16,22-nonaene has a molecular weight of 296.37 g/mol, XLogP of 5.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-oxahexacyclo[12.9.0.03,12.04,9.015,21.018,20]tricosa-1,3(12),4(9),7,10,13,15(21),16,22-nonaene is sourced from PubChem (CID 154699726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).