methyl 5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4-carboxylate

C24H27FO5S — CID 118619391

IUPACmethyl 5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4-carboxylate
SMILESCOC(=O)c1cc2c(cc1F)CCCc1cc(OCC3(C)CCS(=O)(=O)CC3)ccc1-2
InChIInChI=1S/C24H27FO5S/c1-24(8-10-31(27,28)11-9-24)15-30-18-6-7-19-16(12-18)4-3-5-17-13-22(25)21(14-20(17)19)23(26)29-2/h6-7,12-14H,3-5,8-11,15H2,1-2H3
InChIKeyPBYIOJUFPXGTKD-UHFFFAOYSA-N
MW446.54 g/mol
LogP4.36
Rot. Bonds4

About methyl 5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4-carboxylate

methyl 5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4-carboxylate (PubChem CID 118619391) has the molecular formula C24H27FO5S and a molecular weight of 446.54 g/mol. Its IUPAC name is methyl 5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4-carboxylate
PubChem CID118619391
Molecular FormulaC24H27FO5S
Molecular Weight446.54 g/mol
Exact Mass446.16
IUPAC Namemethyl 5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4-carboxylate
SMILESCOC(=O)c1cc2c(cc1F)CCCc1cc(OCC3(C)CCS(=O)(=O)CC3)ccc1-2
InChIInChI=1S/C24H27FO5S/c1-24(8-10-31(27,28)11-9-24)15-30-18-6-7-19-16(12-18)4-3-5-17-13-22(25)21(14-20(17)19)23(26)29-2/h6-7,12-14H,3-5,8-11,15H2,1-2H3
InChIKeyPBYIOJUFPXGTKD-UHFFFAOYSA-N
XLogP4.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4-carboxylate?
The IUPAC name of methyl 5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4-carboxylate (CID 118619391) is methyl 5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4-carboxylate.
What is the SMILES notation for methyl 5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4-carboxylate?
The canonical SMILES for methyl 5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4-carboxylate is COC(=O)c1cc2c(cc1F)CCCc1cc(OCC3(C)CCS(=O)(=O)CC3)ccc1-2.
What is the InChIKey of methyl 5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4-carboxylate?
The InChIKey is PBYIOJUFPXGTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO5S/c1-24(8-10-31(27,28)11-9-24)15-30-18-6-7-19-16(12-18)4-3-5-17-13-22(25)21(14-20(17)19)23(26)29-2/h6-7,12-14H,3-5,8-11,15H2,1-2H3.
What are the key properties of methyl 5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4-carboxylate?
methyl 5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4-carboxylate has a molecular weight of 446.54 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4-carboxylate is sourced from PubChem (CID 118619391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).