(8S)-8-[2-[(4R)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane

C21H30F6O2 — CID 59055187

IUPAC(8S)-8-[2-[(4R)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane
SMILESCCC[C@@H]1CCC(=CC[C@@H]2CCC3(CC2C(F)(F)F)OCCO3)CC1C(F)(F)F
InChIInChI=1S/C21H30F6O2/c1-2-3-15-6-4-14(12-17(15)20(22,23)24)5-7-16-8-9-19(28-10-11-29-19)13-18(16)21(25,26)27/h5,15-18H,2-4,6-13H2,1H3/t15-,16-,17?,18?/m1/s1
InChIKeyKYNDQTVRNRXORI-MRLCAUJQSA-N
MW428.46 g/mol
LogP6.80
Rot. Bonds4

About (8S)-8-[2-[(4R)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane

(8S)-8-[2-[(4R)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane (PubChem CID 59055187) has the molecular formula C21H30F6O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is (8S)-8-[2-[(4R)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(8S)-8-[2-[(4R)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane
PubChem CID59055187
Molecular FormulaC21H30F6O2
Molecular Weight428.46 g/mol
Exact Mass428.21
IUPAC Name(8S)-8-[2-[(4R)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane
SMILESCCC[C@@H]1CCC(=CC[C@@H]2CCC3(CC2C(F)(F)F)OCCO3)CC1C(F)(F)F
InChIInChI=1S/C21H30F6O2/c1-2-3-15-6-4-14(12-17(15)20(22,23)24)5-7-16-8-9-19(28-10-11-29-19)13-18(16)21(25,26)27/h5,15-18H,2-4,6-13H2,1H3/t15-,16-,17?,18?/m1/s1
InChIKeyKYNDQTVRNRXORI-MRLCAUJQSA-N
XLogP6.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S)-8-[2-[(4R)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane 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 (8S)-8-[2-[(4R)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of (8S)-8-[2-[(4R)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane (CID 59055187) is (8S)-8-[2-[(4R)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for (8S)-8-[2-[(4R)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for (8S)-8-[2-[(4R)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane is CCC[C@@H]1CCC(=CC[C@@H]2CCC3(CC2C(F)(F)F)OCCO3)CC1C(F)(F)F.
What is the InChIKey of (8S)-8-[2-[(4R)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is KYNDQTVRNRXORI-MRLCAUJQSA-N. The full InChI is InChI=1S/C21H30F6O2/c1-2-3-15-6-4-14(12-17(15)20(22,23)24)5-7-16-8-9-19(28-10-11-29-19)13-18(16)21(25,26)27/h5,15-18H,2-4,6-13H2,1H3/t15-,16-,17?,18?/m1/s1.
What are the key properties of (8S)-8-[2-[(4R)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane?
(8S)-8-[2-[(4R)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 428.46 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[2-[(4R)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 59055187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).