4'-fluorospiro[1,3-dioxolane-2,7'-2,3,5,6,8,9-hexahydrobenzo[7]annulene]

C13H17FO2 — CID 169128221

IUPAC4'-fluorospiro[1,3-dioxolane-2,7'-2,3,5,6,8,9-hexahydrobenzo[7]annulene]
SMILESFC1=C2CCC3(CCC2=CCC1)OCCO3
InChIInChI=1S/C13H17FO2/c14-12-3-1-2-10-4-6-13(7-5-11(10)12)15-8-9-16-13/h2H,1,3-9H2
InChIKeySBMWKOITDOGCPH-UHFFFAOYSA-N
MW224.27 g/mol
LogP3.25
Rot. Bonds

About 4'-fluorospiro[1,3-dioxolane-2,7'-2,3,5,6,8,9-hexahydrobenzo[7]annulene]

4'-fluorospiro[1,3-dioxolane-2,7'-2,3,5,6,8,9-hexahydrobenzo[7]annulene] (PubChem CID 169128221) has the molecular formula C13H17FO2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 4'-fluorospiro[1,3-dioxolane-2,7'-2,3,5,6,8,9-hexahydrobenzo[7]annulene].

Molecular Properties

Compound Name4'-fluorospiro[1,3-dioxolane-2,7'-2,3,5,6,8,9-hexahydrobenzo[7]annulene]
PubChem CID169128221
Molecular FormulaC13H17FO2
Molecular Weight224.27 g/mol
Exact Mass224.12
IUPAC Name4'-fluorospiro[1,3-dioxolane-2,7'-2,3,5,6,8,9-hexahydrobenzo[7]annulene]
SMILESFC1=C2CCC3(CCC2=CCC1)OCCO3
InChIInChI=1S/C13H17FO2/c14-12-3-1-2-10-4-6-13(7-5-11(10)12)15-8-9-16-13/h2H,1,3-9H2
InChIKeySBMWKOITDOGCPH-UHFFFAOYSA-N
XLogP3.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4'-fluorospiro[1,3-dioxolane-2,7'-2,3,5,6,8,9-hexahydrobenzo[7]annulene] 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 4'-fluorospiro[1,3-dioxolane-2,7'-2,3,5,6,8,9-hexahydrobenzo[7]annulene]?
The IUPAC name of 4'-fluorospiro[1,3-dioxolane-2,7'-2,3,5,6,8,9-hexahydrobenzo[7]annulene] (CID 169128221) is 4'-fluorospiro[1,3-dioxolane-2,7'-2,3,5,6,8,9-hexahydrobenzo[7]annulene].
What is the SMILES notation for 4'-fluorospiro[1,3-dioxolane-2,7'-2,3,5,6,8,9-hexahydrobenzo[7]annulene]?
The canonical SMILES for 4'-fluorospiro[1,3-dioxolane-2,7'-2,3,5,6,8,9-hexahydrobenzo[7]annulene] is FC1=C2CCC3(CCC2=CCC1)OCCO3.
What is the InChIKey of 4'-fluorospiro[1,3-dioxolane-2,7'-2,3,5,6,8,9-hexahydrobenzo[7]annulene]?
The InChIKey is SBMWKOITDOGCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c14-12-3-1-2-10-4-6-13(7-5-11(10)12)15-8-9-16-13/h2H,1,3-9H2.
What are the key properties of 4'-fluorospiro[1,3-dioxolane-2,7'-2,3,5,6,8,9-hexahydrobenzo[7]annulene]?
4'-fluorospiro[1,3-dioxolane-2,7'-2,3,5,6,8,9-hexahydrobenzo[7]annulene] has a molecular weight of 224.27 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-fluorospiro[1,3-dioxolane-2,7'-2,3,5,6,8,9-hexahydrobenzo[7]annulene] is sourced from PubChem (CID 169128221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).