4,12-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene

C22H16O — CID 5052385

IUPAC4,12-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
SMILESCc1ccc2c(c1)-c1c3ccccc3cc3c(C)ccc(c13)O2
InChIInChI=1S/C22H16O/c1-13-7-9-19-18(11-13)21-16-6-4-3-5-15(16)12-17-14(2)8-10-20(23-19)22(17)21/h3-12H,1-2H3
InChIKeyWYVHNCGXVPMYQK-UHFFFAOYSA-N
MW296.37 g/mol
LogP6.38
Rot. Bonds

About 4,12-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene

4,12-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene (PubChem CID 5052385) has the molecular formula C22H16O and a molecular weight of 296.37 g/mol. Its IUPAC name is 4,12-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name4,12-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
PubChem CID5052385
Molecular FormulaC22H16O
Molecular Weight296.37 g/mol
Exact Mass296.12
IUPAC Name4,12-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
SMILESCc1ccc2c(c1)-c1c3ccccc3cc3c(C)ccc(c13)O2
InChIInChI=1S/C22H16O/c1-13-7-9-19-18(11-13)21-16-6-4-3-5-15(16)12-17-14(2)8-10-20(23-19)22(17)21/h3-12H,1-2H3
InChIKeyWYVHNCGXVPMYQK-UHFFFAOYSA-N
XLogP6.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.37
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,12-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,12-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The IUPAC name of 4,12-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene (CID 5052385) is 4,12-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene.
What is the SMILES notation for 4,12-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The canonical SMILES for 4,12-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene is Cc1ccc2c(c1)-c1c3ccccc3cc3c(C)ccc(c13)O2.
What is the InChIKey of 4,12-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The InChIKey is WYVHNCGXVPMYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O/c1-13-7-9-19-18(11-13)21-16-6-4-3-5-15(16)12-17-14(2)8-10-20(23-19)22(17)21/h3-12H,1-2H3.
What are the key properties of 4,12-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
4,12-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene has a molecular weight of 296.37 g/mol, XLogP of 6.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene is sourced from PubChem (CID 5052385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).