7'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,2'-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthrene]

C22H25F3O2 — CID 21032944

IUPAC7'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,2'-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthrene]
SMILESFc1cc(C2=CC3CCC4CC5(CCC4C3CC2)OCCO5)cc(F)c1F
InChIInChI=1S/C22H25F3O2/c23-19-10-16(11-20(24)21(19)25)13-3-4-17-14(9-13)1-2-15-12-22(6-5-18(15)17)26-7-8-27-22/h9-11,14-15,17-18H,1-8,12H2
InChIKeyBMCYADAQXJTDGX-UHFFFAOYSA-N
MW378.43 g/mol
LogP5.47
Rot. Bonds1

About 7'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,2'-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthrene]

7'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,2'-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthrene] (PubChem CID 21032944) has the molecular formula C22H25F3O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 7'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,2'-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthrene].

Molecular Properties

Compound Name7'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,2'-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthrene]
PubChem CID21032944
Molecular FormulaC22H25F3O2
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name7'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,2'-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthrene]
SMILESFc1cc(C2=CC3CCC4CC5(CCC4C3CC2)OCCO5)cc(F)c1F
InChIInChI=1S/C22H25F3O2/c23-19-10-16(11-20(24)21(19)25)13-3-4-17-14(9-13)1-2-15-12-22(6-5-18(15)17)26-7-8-27-22/h9-11,14-15,17-18H,1-8,12H2
InChIKeyBMCYADAQXJTDGX-UHFFFAOYSA-N
XLogP5.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 7'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,2'-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthrene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,2'-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthrene]?
The IUPAC name of 7'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,2'-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthrene] (CID 21032944) is 7'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,2'-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthrene].
What is the SMILES notation for 7'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,2'-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthrene]?
The canonical SMILES for 7'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,2'-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthrene] is Fc1cc(C2=CC3CCC4CC5(CCC4C3CC2)OCCO5)cc(F)c1F.
What is the InChIKey of 7'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,2'-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthrene]?
The InChIKey is BMCYADAQXJTDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O2/c23-19-10-16(11-20(24)21(19)25)13-3-4-17-14(9-13)1-2-15-12-22(6-5-18(15)17)26-7-8-27-22/h9-11,14-15,17-18H,1-8,12H2.
What are the key properties of 7'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,2'-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthrene]?
7'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,2'-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthrene] has a molecular weight of 378.43 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,2'-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthrene] is sourced from PubChem (CID 21032944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).