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

C21H30F6O2 — CID 91220119

IUPAC(8R)-8-[2-[(4S)-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?/m0/s1
InChIKeyKYNDQTVRNRXORI-VYMRPNJYSA-N
MW428.46 g/mol
LogP6.80
Rot. Bonds4

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

(8R)-8-[2-[(4S)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane (PubChem CID 91220119) has the molecular formula C21H30F6O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is (8R)-8-[2-[(4S)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(8R)-8-[2-[(4S)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane
PubChem CID91220119
Molecular FormulaC21H30F6O2
Molecular Weight428.46 g/mol
Exact Mass428.21
IUPAC Name(8R)-8-[2-[(4S)-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?/m0/s1
InChIKeyKYNDQTVRNRXORI-VYMRPNJYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-[2-[(4S)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of (8R)-8-[2-[(4S)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane (CID 91220119) is (8R)-8-[2-[(4S)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for (8R)-8-[2-[(4S)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for (8R)-8-[2-[(4S)-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 (8R)-8-[2-[(4S)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is KYNDQTVRNRXORI-VYMRPNJYSA-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?/m0/s1.
What are the key properties of (8R)-8-[2-[(4S)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane?
(8R)-8-[2-[(4S)-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 (8R)-8-[2-[(4S)-4-propyl-3-(trifluoromethyl)cyclohexylidene]ethyl]-7-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 91220119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).