(6S,8R,11S)-8-methyl-11-propan-2-yl-3-(trifluoromethyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one

C14H19F3O3 — CID 10062907

IUPAC(6S,8R,11S)-8-methyl-11-propan-2-yl-3-(trifluoromethyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]12OC=C(C(F)(F)F)C(=O)O2
InChIInChI=1S/C14H19F3O3/c1-8(2)10-5-4-9(3)6-13(10)19-7-11(12(18)20-13)14(15,16)17/h7-10H,4-6H2,1-3H3/t9-,10+,13+/m1/s1
InChIKeySKVJKZYRGOXNSI-NRUUGDAUSA-N
MW292.30 g/mol
LogP3.79
Rot. Bonds1

About (6S,8R,11S)-8-methyl-11-propan-2-yl-3-(trifluoromethyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one

(6S,8R,11S)-8-methyl-11-propan-2-yl-3-(trifluoromethyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one (PubChem CID 10062907) has the molecular formula C14H19F3O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is (6S,8R,11S)-8-methyl-11-propan-2-yl-3-(trifluoromethyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name(6S,8R,11S)-8-methyl-11-propan-2-yl-3-(trifluoromethyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one
PubChem CID10062907
Molecular FormulaC14H19F3O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name(6S,8R,11S)-8-methyl-11-propan-2-yl-3-(trifluoromethyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]12OC=C(C(F)(F)F)C(=O)O2
InChIInChI=1S/C14H19F3O3/c1-8(2)10-5-4-9(3)6-13(10)19-7-11(12(18)20-13)14(15,16)17/h7-10H,4-6H2,1-3H3/t9-,10+,13+/m1/s1
InChIKeySKVJKZYRGOXNSI-NRUUGDAUSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S,8R,11S)-8-methyl-11-propan-2-yl-3-(trifluoromethyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The IUPAC name of (6S,8R,11S)-8-methyl-11-propan-2-yl-3-(trifluoromethyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one (CID 10062907) is (6S,8R,11S)-8-methyl-11-propan-2-yl-3-(trifluoromethyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one.
What is the SMILES notation for (6S,8R,11S)-8-methyl-11-propan-2-yl-3-(trifluoromethyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The canonical SMILES for (6S,8R,11S)-8-methyl-11-propan-2-yl-3-(trifluoromethyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one is CC(C)[C@@H]1CC[C@@H](C)C[C@@]12OC=C(C(F)(F)F)C(=O)O2.
What is the InChIKey of (6S,8R,11S)-8-methyl-11-propan-2-yl-3-(trifluoromethyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The InChIKey is SKVJKZYRGOXNSI-NRUUGDAUSA-N. The full InChI is InChI=1S/C14H19F3O3/c1-8(2)10-5-4-9(3)6-13(10)19-7-11(12(18)20-13)14(15,16)17/h7-10H,4-6H2,1-3H3/t9-,10+,13+/m1/s1.
What are the key properties of (6S,8R,11S)-8-methyl-11-propan-2-yl-3-(trifluoromethyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one?
(6S,8R,11S)-8-methyl-11-propan-2-yl-3-(trifluoromethyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one has a molecular weight of 292.30 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,11S)-8-methyl-11-propan-2-yl-3-(trifluoromethyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 10062907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).