(10E)-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one

C21H19FO3 — CID 58081417

IUPAC(10E)-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
SMILESCC1(C)OC[C@H](/C=C2/C(=O)c3cc(F)ccc3Cc3ccccc32)O1
InChIInChI=1S/C21H19FO3/c1-21(2)24-12-16(25-21)11-19-17-6-4-3-5-13(17)9-14-7-8-15(22)10-18(14)20(19)23/h3-8,10-11,16H,9,12H2,1-2H3/b19-11+/t16-/m0/s1
InChIKeyHEPXUYBWRWIIRN-ZVCOJXFSSA-N
MW338.38 g/mol
LogP4.15
Rot. Bonds1

About (10E)-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one

(10E)-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one (PubChem CID 58081417) has the molecular formula C21H19FO3 and a molecular weight of 338.38 g/mol. Its IUPAC name is (10E)-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one.

Molecular Properties

Compound Name(10E)-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
PubChem CID58081417
Molecular FormulaC21H19FO3
Molecular Weight338.38 g/mol
Exact Mass338.13
IUPAC Name(10E)-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
SMILESCC1(C)OC[C@H](/C=C2/C(=O)c3cc(F)ccc3Cc3ccccc32)O1
InChIInChI=1S/C21H19FO3/c1-21(2)24-12-16(25-21)11-19-17-6-4-3-5-13(17)9-14-7-8-15(22)10-18(14)20(19)23/h3-8,10-11,16H,9,12H2,1-2H3/b19-11+/t16-/m0/s1
InChIKeyHEPXUYBWRWIIRN-ZVCOJXFSSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (10E)-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-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 (10E)-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one?
The IUPAC name of (10E)-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one (CID 58081417) is (10E)-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one.
What is the SMILES notation for (10E)-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one?
The canonical SMILES for (10E)-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one is CC1(C)OC[C@H](/C=C2/C(=O)c3cc(F)ccc3Cc3ccccc32)O1.
What is the InChIKey of (10E)-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one?
The InChIKey is HEPXUYBWRWIIRN-ZVCOJXFSSA-N. The full InChI is InChI=1S/C21H19FO3/c1-21(2)24-12-16(25-21)11-19-17-6-4-3-5-13(17)9-14-7-8-15(22)10-18(14)20(19)23/h3-8,10-11,16H,9,12H2,1-2H3/b19-11+/t16-/m0/s1.
What are the key properties of (10E)-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one?
(10E)-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one has a molecular weight of 338.38 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-10-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one is sourced from PubChem (CID 58081417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).