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

C27H38FNO6 — CID 87956837

IUPAC3-(1-fluoro-2-pyridin-2-ylethenyl)-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1CCCC2(C)OC2(O)C(O)C(C(F)=Cc2ccccn2)OC(=O)CCC(C)(C)C(=O)C(C)C1
InChIInChI=1S/C27H38FNO6/c1-17-9-8-12-26(5)27(33,35-26)24(32)22(20(28)16-19-10-6-7-14-29-19)34-21(30)11-13-25(3,4)23(31)18(2)15-17/h6-7,10,14,16-18,22,24,32-33H,8-9,11-13,15H2,1-5H3
InChIKeyNELKDVYPQUQJRA-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.36
Rot. Bonds2

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

3-(1-fluoro-2-pyridin-2-ylethenyl)-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 87956837) has the molecular formula C27H38FNO6 and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-(1-fluoro-2-pyridin-2-ylethenyl)-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-pyridin-2-ylethenyl)-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID87956837
Molecular FormulaC27H38FNO6
Molecular Weight491.60 g/mol
Exact Mass491.27
IUPAC Name3-(1-fluoro-2-pyridin-2-ylethenyl)-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1CCCC2(C)OC2(O)C(O)C(C(F)=Cc2ccccn2)OC(=O)CCC(C)(C)C(=O)C(C)C1
InChIInChI=1S/C27H38FNO6/c1-17-9-8-12-26(5)27(33,35-26)24(32)22(20(28)16-19-10-6-7-14-29-19)34-21(30)11-13-25(3,4)23(31)18(2)15-17/h6-7,10,14,16-18,22,24,32-33H,8-9,11-13,15H2,1-5H3
InChIKeyNELKDVYPQUQJRA-UHFFFAOYSA-N
XLogP4.36
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(1-fluoro-2-pyridin-2-ylethenyl)-1,2-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-pyridin-2-ylethenyl)-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-pyridin-2-ylethenyl)-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 87956837) is 3-(1-fluoro-2-pyridin-2-ylethenyl)-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-pyridin-2-ylethenyl)-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-pyridin-2-ylethenyl)-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC1CCCC2(C)OC2(O)C(O)C(C(F)=Cc2ccccn2)OC(=O)CCC(C)(C)C(=O)C(C)C1.
What is the InChIKey of 3-(1-fluoro-2-pyridin-2-ylethenyl)-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is NELKDVYPQUQJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FNO6/c1-17-9-8-12-26(5)27(33,35-26)24(32)22(20(28)16-19-10-6-7-14-29-19)34-21(30)11-13-25(3,4)23(31)18(2)15-17/h6-7,10,14,16-18,22,24,32-33H,8-9,11-13,15H2,1-5H3.
What are the key properties of 3-(1-fluoro-2-pyridin-2-ylethenyl)-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
3-(1-fluoro-2-pyridin-2-ylethenyl)-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 491.60 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoro-2-pyridin-2-ylethenyl)-1,2-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 87956837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).