3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C26H38FNO6S — CID 87444212

IUPAC3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCc1nc(C=C(F)C2OC(=O)CCC(C)(C)C(=O)C(C)CC(C)CCCC3(C)OC3(O)C2O)cs1
InChIInChI=1S/C26H38FNO6S/c1-15-8-7-10-25(6)26(32,34-25)23(31)21(19(27)13-18-14-35-17(3)28-18)33-20(29)9-11-24(4,5)22(30)16(2)12-15/h13-16,21,23,31-32H,7-12H2,1-6H3
InChIKeyASYSMHWJIXCMJN-UHFFFAOYSA-N
MW511.66 g/mol
LogP4.73
Rot. Bonds2

About 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 87444212) has the molecular formula C26H38FNO6S and a molecular weight of 511.66 g/mol. Its IUPAC name is 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID87444212
Molecular FormulaC26H38FNO6S
Molecular Weight511.66 g/mol
Exact Mass511.24
IUPAC Name3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCc1nc(C=C(F)C2OC(=O)CCC(C)(C)C(=O)C(C)CC(C)CCCC3(C)OC3(O)C2O)cs1
InChIInChI=1S/C26H38FNO6S/c1-15-8-7-10-25(6)26(32,34-25)23(31)21(19(27)13-18-14-35-17(3)28-18)33-20(29)9-11-24(4,5)22(30)16(2)12-15/h13-16,21,23,31-32H,7-12H2,1-6H3
InChIKeyASYSMHWJIXCMJN-UHFFFAOYSA-N
XLogP4.73
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 87444212) is 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is Cc1nc(C=C(F)C2OC(=O)CCC(C)(C)C(=O)C(C)CC(C)CCCC3(C)OC3(O)C2O)cs1.
What is the InChIKey of 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is ASYSMHWJIXCMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FNO6S/c1-15-8-7-10-25(6)26(32,34-25)23(31)21(19(27)13-18-14-35-17(3)28-18)33-20(29)9-11-24(4,5)22(30)16(2)12-15/h13-16,21,23,31-32H,7-12H2,1-6H3.
What are the key properties of 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 511.66 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 87444212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).