(1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one

C30H34FNO4 — CID 163737618

IUPAC(1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one
SMILESC[C@H]1OC(=O)[C@@H]2CC[C@H]1[C@@H](/C=C/c1ccc(-c3cccc(F)c3)cn1)[C@@H]1CCC3(C[C@H]1C2)OCCO3
InChIInChI=1S/C30H34FNO4/c1-19-26-9-6-21(29(33)36-19)15-23-17-30(34-13-14-35-30)12-11-27(23)28(26)10-8-25-7-5-22(18-32-25)20-3-2-4-24(31)16-20/h2-5,7-8,10,16,18-19,21,23,26-28H,6,9,11-15,17H2,1H3/b10-8+/t19-,21-,23-,26-,27-,28-/m1/s1
InChIKeyLEZDPHFYPZDIOZ-JUDJDSJCSA-N
MW491.60 g/mol
LogP6.04
Rot. Bonds3

About (1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one

(1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one (PubChem CID 163737618) has the molecular formula C30H34FNO4 and a molecular weight of 491.60 g/mol. Its IUPAC name is (1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one.

Molecular Properties

Compound Name(1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one
PubChem CID163737618
Molecular FormulaC30H34FNO4
Molecular Weight491.60 g/mol
Exact Mass491.25
IUPAC Name(1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one
SMILESC[C@H]1OC(=O)[C@@H]2CC[C@H]1[C@@H](/C=C/c1ccc(-c3cccc(F)c3)cn1)[C@@H]1CCC3(C[C@H]1C2)OCCO3
InChIInChI=1S/C30H34FNO4/c1-19-26-9-6-21(29(33)36-19)15-23-17-30(34-13-14-35-30)12-11-27(23)28(26)10-8-25-7-5-22(18-32-25)20-3-2-4-24(31)16-20/h2-5,7-8,10,16,18-19,21,23,26-28H,6,9,11-15,17H2,1H3/b10-8+/t19-,21-,23-,26-,27-,28-/m1/s1
InChIKeyLEZDPHFYPZDIOZ-JUDJDSJCSA-N
XLogP6.04
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one 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 (1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one?
The IUPAC name of (1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one (CID 163737618) is (1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one.
What is the SMILES notation for (1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one?
The canonical SMILES for (1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one is C[C@H]1OC(=O)[C@@H]2CC[C@H]1[C@@H](/C=C/c1ccc(-c3cccc(F)c3)cn1)[C@@H]1CCC3(C[C@H]1C2)OCCO3.
What is the InChIKey of (1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one?
The InChIKey is LEZDPHFYPZDIOZ-JUDJDSJCSA-N. The full InChI is InChI=1S/C30H34FNO4/c1-19-26-9-6-21(29(33)36-19)15-23-17-30(34-13-14-35-30)12-11-27(23)28(26)10-8-25-7-5-22(18-32-25)20-3-2-4-24(31)16-20/h2-5,7-8,10,16,18-19,21,23,26-28H,6,9,11-15,17H2,1H3/b10-8+/t19-,21-,23-,26-,27-,28-/m1/s1.
What are the key properties of (1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one?
(1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one has a molecular weight of 491.60 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one is sourced from PubChem (CID 163737618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).