7-methyl-19-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene

C24H13F3OS — CID 135242835

IUPAC7-methyl-19-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
SMILESCc1ccc2oc3c(ccc4c3ccc3c5cc(C(F)(F)F)ccc5sc34)c2c1
InChIInChI=1S/C24H13F3OS/c1-12-2-8-20-18(10-12)15-5-6-16-14(22(15)28-20)4-7-17-19-11-13(24(25,26)27)3-9-21(19)29-23(16)17/h2-11H,1H3
InChIKeyKUWACGQCIHZPED-UHFFFAOYSA-N
MW406.43 g/mol
LogP8.43
Rot. Bonds

About 7-methyl-19-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene

7-methyl-19-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene (PubChem CID 135242835) has the molecular formula C24H13F3OS and a molecular weight of 406.43 g/mol. Its IUPAC name is 7-methyl-19-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene.

Molecular Properties

Compound Name7-methyl-19-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
PubChem CID135242835
Molecular FormulaC24H13F3OS
Molecular Weight406.43 g/mol
Exact Mass406.06
IUPAC Name7-methyl-19-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
SMILESCc1ccc2oc3c(ccc4c3ccc3c5cc(C(F)(F)F)ccc5sc34)c2c1
InChIInChI=1S/C24H13F3OS/c1-12-2-8-20-18(10-12)15-5-6-16-14(22(15)28-20)4-7-17-19-11-13(24(25,26)27)3-9-21(19)29-23(16)17/h2-11H,1H3
InChIKeyKUWACGQCIHZPED-UHFFFAOYSA-N
XLogP8.43
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-methyl-19-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-19-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The IUPAC name of 7-methyl-19-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene (CID 135242835) is 7-methyl-19-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene.
What is the SMILES notation for 7-methyl-19-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The canonical SMILES for 7-methyl-19-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene is Cc1ccc2oc3c(ccc4c3ccc3c5cc(C(F)(F)F)ccc5sc34)c2c1.
What is the InChIKey of 7-methyl-19-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The InChIKey is KUWACGQCIHZPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F3OS/c1-12-2-8-20-18(10-12)15-5-6-16-14(22(15)28-20)4-7-17-19-11-13(24(25,26)27)3-9-21(19)29-23(16)17/h2-11H,1H3.
What are the key properties of 7-methyl-19-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
7-methyl-19-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene has a molecular weight of 406.43 g/mol, XLogP of 8.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-19-(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene is sourced from PubChem (CID 135242835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).