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

C22H27F3O2 — CID 21032828

IUPAC(4'aS,4'bR,8'aR,10'aS)-2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene]
SMILESFc1cc(C2CC[C@H]3[C@@H](CC[C@@H]4CC5(CC[C@H]43)OCCO5)C2)cc(F)c1F
InChIInChI=1S/C22H27F3O2/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/h10-11,13-15,17-18H,1-9,12H2/t13?,14-,15+,17-,18+/m0/s1
InChIKeyJTQMFUFZFNYPKU-LXWIVHRMSA-N
MW380.45 g/mol
LogP5.56
Rot. Bonds1

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

(4'aS,4'bR,8'aR,10'aS)-2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene] (PubChem CID 21032828) has the molecular formula C22H27F3O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (4'aS,4'bR,8'aR,10'aS)-2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene].

Molecular Properties

Compound Name(4'aS,4'bR,8'aR,10'aS)-2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene]
PubChem CID21032828
Molecular FormulaC22H27F3O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name(4'aS,4'bR,8'aR,10'aS)-2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene]
SMILESFc1cc(C2CC[C@H]3[C@@H](CC[C@@H]4CC5(CC[C@H]43)OCCO5)C2)cc(F)c1F
InChIInChI=1S/C22H27F3O2/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/h10-11,13-15,17-18H,1-9,12H2/t13?,14-,15+,17-,18+/m0/s1
InChIKeyJTQMFUFZFNYPKU-LXWIVHRMSA-N
XLogP5.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4'aS,4'bR,8'aR,10'aS)-2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene] 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'aS,4'bR,8'aR,10'aS)-2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene]?
The IUPAC name of (4'aS,4'bR,8'aR,10'aS)-2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene] (CID 21032828) is (4'aS,4'bR,8'aR,10'aS)-2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene].
What is the SMILES notation for (4'aS,4'bR,8'aR,10'aS)-2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene]?
The canonical SMILES for (4'aS,4'bR,8'aR,10'aS)-2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene] is Fc1cc(C2CC[C@H]3[C@@H](CC[C@@H]4CC5(CC[C@H]43)OCCO5)C2)cc(F)c1F.
What is the InChIKey of (4'aS,4'bR,8'aR,10'aS)-2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene]?
The InChIKey is JTQMFUFZFNYPKU-LXWIVHRMSA-N. The full InChI is InChI=1S/C22H27F3O2/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/h10-11,13-15,17-18H,1-9,12H2/t13?,14-,15+,17-,18+/m0/s1.
What are the key properties of (4'aS,4'bR,8'aR,10'aS)-2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene]?
(4'aS,4'bR,8'aR,10'aS)-2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene] has a molecular weight of 380.45 g/mol, XLogP of 5.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,4'bR,8'aR,10'aS)-2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene] is sourced from PubChem (CID 21032828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).