18-methoxy-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

C21H14OS — CID 10781574

IUPAC18-methoxy-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
SMILESCOc1ccc2c(ccc3ccc4sc5ccccc5c4c32)c1
InChIInChI=1S/C21H14OS/c1-22-15-9-10-16-14(12-15)7-6-13-8-11-19-21(20(13)16)17-4-2-3-5-18(17)23-19/h2-12H,1H3
InChIKeyFYMUMDATDNCYFT-UHFFFAOYSA-N
MW314.41 g/mol
LogP6.37
Rot. Bonds1

About 18-methoxy-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

18-methoxy-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (PubChem CID 10781574) has the molecular formula C21H14OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 18-methoxy-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name18-methoxy-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
PubChem CID10781574
Molecular FormulaC21H14OS
Molecular Weight314.41 g/mol
Exact Mass314.08
IUPAC Name18-methoxy-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
SMILESCOc1ccc2c(ccc3ccc4sc5ccccc5c4c32)c1
InChIInChI=1S/C21H14OS/c1-22-15-9-10-16-14(12-15)7-6-13-8-11-19-21(20(13)16)17-4-2-3-5-18(17)23-19/h2-12H,1H3
InChIKeyFYMUMDATDNCYFT-UHFFFAOYSA-N
XLogP6.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.41
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 18-methoxy-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-methoxy-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?
The IUPAC name of 18-methoxy-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (CID 10781574) is 18-methoxy-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.
What is the SMILES notation for 18-methoxy-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?
The canonical SMILES for 18-methoxy-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is COc1ccc2c(ccc3ccc4sc5ccccc5c4c32)c1.
What is the InChIKey of 18-methoxy-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?
The InChIKey is FYMUMDATDNCYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14OS/c1-22-15-9-10-16-14(12-15)7-6-13-8-11-19-21(20(13)16)17-4-2-3-5-18(17)23-19/h2-12H,1H3.
What are the key properties of 18-methoxy-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?
18-methoxy-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene has a molecular weight of 314.41 g/mol, XLogP of 6.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methoxy-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is sourced from PubChem (CID 10781574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).