3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C26H38FNO7 — CID 72763537

IUPAC3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCc1nc(C=C(F)C2CC3OC3(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O2)co1
InChIInChI=1S/C26H38FNO7/c1-14-8-7-9-26(6)21(35-26)11-19(18(27)10-17-13-33-16(3)28-17)34-22(30)12-20(29)25(4,5)24(32)15(2)23(14)31/h10,13-15,19-21,23,29,31H,7-9,11-12H2,1-6H3
InChIKeyOVHMPAINMJZKPU-UHFFFAOYSA-N
MW495.59 g/mol
LogP3.92
Rot. Bonds2

About 3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-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-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 72763537) has the molecular formula C26H38FNO7 and a molecular weight of 495.59 g/mol. Its IUPAC name is 3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-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-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID72763537
Molecular FormulaC26H38FNO7
Molecular Weight495.59 g/mol
Exact Mass495.26
IUPAC Name3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCc1nc(C=C(F)C2CC3OC3(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O2)co1
InChIInChI=1S/C26H38FNO7/c1-14-8-7-9-26(6)21(35-26)11-19(18(27)10-17-13-33-16(3)28-17)34-22(30)12-20(29)25(4,5)24(32)15(2)23(14)31/h10,13-15,19-21,23,29,31H,7-9,11-12H2,1-6H3
InChIKeyOVHMPAINMJZKPU-UHFFFAOYSA-N
XLogP3.92
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.92
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-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione 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 3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-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-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 72763537) is 3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-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-oxazol-4-yl)ethenyl]-7,11-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-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is Cc1nc(C=C(F)C2CC3OC3(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O2)co1.
What is the InChIKey of 3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is OVHMPAINMJZKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FNO7/c1-14-8-7-9-26(6)21(35-26)11-19(18(27)10-17-13-33-16(3)28-17)34-22(30)12-20(29)25(4,5)24(32)15(2)23(14)31/h10,13-15,19-21,23,29,31H,7-9,11-12H2,1-6H3.
What are the key properties of 3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-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-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 495.59 g/mol, XLogP of 3.92, 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-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 72763537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).