(4R,8S)-4,8-diethoxy-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxocane

C14H16F12O4 — CID 139093632

IUPAC(4R,8S)-4,8-diethoxy-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxocane
SMILESCCO[C@H]1CC(C(F)(F)F)(C(F)(F)F)O[C@H](OCC)CC(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C14H16F12O4/c1-3-27-7-5-9(11(15,16)17,12(18,19)20)30-8(28-4-2)6-10(29-7,13(21,22)23)14(24,25)26/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKeyBWEFVQFKDZCSEM-OCAPTIKFSA-N
MW476.25 g/mol
LogP5.27
Rot. Bonds4

About (4R,8S)-4,8-diethoxy-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxocane

(4R,8S)-4,8-diethoxy-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxocane (PubChem CID 139093632) has the molecular formula C14H16F12O4 and a molecular weight of 476.25 g/mol. Its IUPAC name is (4R,8S)-4,8-diethoxy-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxocane.

Molecular Properties

Compound Name(4R,8S)-4,8-diethoxy-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxocane
PubChem CID139093632
Molecular FormulaC14H16F12O4
Molecular Weight476.25 g/mol
Exact Mass476.09
IUPAC Name(4R,8S)-4,8-diethoxy-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxocane
SMILESCCO[C@H]1CC(C(F)(F)F)(C(F)(F)F)O[C@H](OCC)CC(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C14H16F12O4/c1-3-27-7-5-9(11(15,16)17,12(18,19)20)30-8(28-4-2)6-10(29-7,13(21,22)23)14(24,25)26/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKeyBWEFVQFKDZCSEM-OCAPTIKFSA-N
XLogP5.27
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.25
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,8S)-4,8-diethoxy-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxocane?
The IUPAC name of (4R,8S)-4,8-diethoxy-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxocane (CID 139093632) is (4R,8S)-4,8-diethoxy-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxocane.
What is the SMILES notation for (4R,8S)-4,8-diethoxy-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxocane?
The canonical SMILES for (4R,8S)-4,8-diethoxy-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxocane is CCO[C@H]1CC(C(F)(F)F)(C(F)(F)F)O[C@H](OCC)CC(C(F)(F)F)(C(F)(F)F)O1.
What is the InChIKey of (4R,8S)-4,8-diethoxy-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxocane?
The InChIKey is BWEFVQFKDZCSEM-OCAPTIKFSA-N. The full InChI is InChI=1S/C14H16F12O4/c1-3-27-7-5-9(11(15,16)17,12(18,19)20)30-8(28-4-2)6-10(29-7,13(21,22)23)14(24,25)26/h7-8H,3-6H2,1-2H3/t7-,8+.
What are the key properties of (4R,8S)-4,8-diethoxy-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxocane?
(4R,8S)-4,8-diethoxy-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxocane has a molecular weight of 476.25 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S)-4,8-diethoxy-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxocane is sourced from PubChem (CID 139093632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).