17-ethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene

C22H16O — CID 89117321

IUPAC17-ethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
SMILESCCc1ccc2c(ccc3c2ccc2oc4ccccc4c23)c1
InChIInChI=1S/C22H16O/c1-2-14-7-9-16-15(13-14)8-10-18-17(16)11-12-21-22(18)19-5-3-4-6-20(19)23-21/h3-13H,2H2,1H3
InChIKeyPOJKSJGOTVYZFS-UHFFFAOYSA-N
MW296.37 g/mol
LogP6.45
Rot. Bonds1

About 17-ethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene

17-ethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene (PubChem CID 89117321) has the molecular formula C22H16O and a molecular weight of 296.37 g/mol. Its IUPAC name is 17-ethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene.

Molecular Properties

Compound Name17-ethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
PubChem CID89117321
Molecular FormulaC22H16O
Molecular Weight296.37 g/mol
Exact Mass296.12
IUPAC Name17-ethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
SMILESCCc1ccc2c(ccc3c2ccc2oc4ccccc4c23)c1
InChIInChI=1S/C22H16O/c1-2-14-7-9-16-15(13-14)8-10-18-17(16)11-12-21-22(18)19-5-3-4-6-20(19)23-21/h3-13H,2H2,1H3
InChIKeyPOJKSJGOTVYZFS-UHFFFAOYSA-N
XLogP6.45
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.37
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-ethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-ethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene?
The IUPAC name of 17-ethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene (CID 89117321) is 17-ethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene.
What is the SMILES notation for 17-ethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene?
The canonical SMILES for 17-ethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene is CCc1ccc2c(ccc3c2ccc2oc4ccccc4c23)c1.
What is the InChIKey of 17-ethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene?
The InChIKey is POJKSJGOTVYZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O/c1-2-14-7-9-16-15(13-14)8-10-18-17(16)11-12-21-22(18)19-5-3-4-6-20(19)23-21/h3-13H,2H2,1H3.
What are the key properties of 17-ethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene?
17-ethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene has a molecular weight of 296.37 g/mol, XLogP of 6.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene is sourced from PubChem (CID 89117321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).