4-[[14-[(3-fluorophenoxy)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol

C29H31FO5S — CID 129107160

IUPAC4-[[14-[(3-fluorophenoxy)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol
SMILESCc1cc(OCC2(O)CCS(=O)(=O)CC2)cc2c1-c1cc(COc3cccc(F)c3)ccc1CCC2
InChIInChI=1S/C29H31FO5S/c1-20-14-26(35-19-29(31)10-12-36(32,33)13-11-29)16-23-5-2-4-22-9-8-21(15-27(22)28(20)23)18-34-25-7-3-6-24(30)17-25/h3,6-9,14-17,31H,2,4-5,10-13,18-19H2,1H3
InChIKeyVLOHHSSOKLLMFO-UHFFFAOYSA-N
MW510.63 g/mol
LogP5.19
Rot. Bonds6

About 4-[[14-[(3-fluorophenoxy)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol

4-[[14-[(3-fluorophenoxy)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol (PubChem CID 129107160) has the molecular formula C29H31FO5S and a molecular weight of 510.63 g/mol. Its IUPAC name is 4-[[14-[(3-fluorophenoxy)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name4-[[14-[(3-fluorophenoxy)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol
PubChem CID129107160
Molecular FormulaC29H31FO5S
Molecular Weight510.63 g/mol
Exact Mass510.19
IUPAC Name4-[[14-[(3-fluorophenoxy)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol
SMILESCc1cc(OCC2(O)CCS(=O)(=O)CC2)cc2c1-c1cc(COc3cccc(F)c3)ccc1CCC2
InChIInChI=1S/C29H31FO5S/c1-20-14-26(35-19-29(31)10-12-36(32,33)13-11-29)16-23-5-2-4-22-9-8-21(15-27(22)28(20)23)18-34-25-7-3-6-24(30)17-25/h3,6-9,14-17,31H,2,4-5,10-13,18-19H2,1H3
InChIKeyVLOHHSSOKLLMFO-UHFFFAOYSA-N
XLogP5.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[14-[(3-fluorophenoxy)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[14-[(3-fluorophenoxy)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol?
The IUPAC name of 4-[[14-[(3-fluorophenoxy)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol (CID 129107160) is 4-[[14-[(3-fluorophenoxy)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol.
What is the SMILES notation for 4-[[14-[(3-fluorophenoxy)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol?
The canonical SMILES for 4-[[14-[(3-fluorophenoxy)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol is Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc2c1-c1cc(COc3cccc(F)c3)ccc1CCC2.
What is the InChIKey of 4-[[14-[(3-fluorophenoxy)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol?
The InChIKey is VLOHHSSOKLLMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FO5S/c1-20-14-26(35-19-29(31)10-12-36(32,33)13-11-29)16-23-5-2-4-22-9-8-21(15-27(22)28(20)23)18-34-25-7-3-6-24(30)17-25/h3,6-9,14-17,31H,2,4-5,10-13,18-19H2,1H3.
What are the key properties of 4-[[14-[(3-fluorophenoxy)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol?
4-[[14-[(3-fluorophenoxy)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol has a molecular weight of 510.63 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[14-[(3-fluorophenoxy)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol is sourced from PubChem (CID 129107160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).