(2S,3S,5R,6S)-6-methoxy-3,6-di(propan-2-yl)-2,5-bis(trifluoromethyl)-1,4-dioxane-2,3,5-triol

C13H20F6O6 — CID 89216127

IUPAC(2S,3S,5R,6S)-6-methoxy-3,6-di(propan-2-yl)-2,5-bis(trifluoromethyl)-1,4-dioxane-2,3,5-triol
SMILESCO[C@@]1(C(C)C)O[C@](O)(C(F)(F)F)[C@](O)(C(C)C)O[C@@]1(O)C(F)(F)F
InChIInChI=1S/C13H20F6O6/c1-6(2)8(20)10(21,12(14,15)16)25-9(23-5,7(3)4)11(22,24-8)13(17,18)19/h6-7,20-22H,1-5H3/t8-,9-,10-,11+/m0/s1
InChIKeyJIJUMVBAGFWVAI-XWLWVQCSSA-N
MW386.29 g/mol
LogP1.88
Rot. Bonds3

About (2S,3S,5R,6S)-6-methoxy-3,6-di(propan-2-yl)-2,5-bis(trifluoromethyl)-1,4-dioxane-2,3,5-triol

(2S,3S,5R,6S)-6-methoxy-3,6-di(propan-2-yl)-2,5-bis(trifluoromethyl)-1,4-dioxane-2,3,5-triol (PubChem CID 89216127) has the molecular formula C13H20F6O6 and a molecular weight of 386.29 g/mol. Its IUPAC name is (2S,3S,5R,6S)-6-methoxy-3,6-di(propan-2-yl)-2,5-bis(trifluoromethyl)-1,4-dioxane-2,3,5-triol.

Molecular Properties

Compound Name(2S,3S,5R,6S)-6-methoxy-3,6-di(propan-2-yl)-2,5-bis(trifluoromethyl)-1,4-dioxane-2,3,5-triol
PubChem CID89216127
Molecular FormulaC13H20F6O6
Molecular Weight386.29 g/mol
Exact Mass386.12
IUPAC Name(2S,3S,5R,6S)-6-methoxy-3,6-di(propan-2-yl)-2,5-bis(trifluoromethyl)-1,4-dioxane-2,3,5-triol
SMILESCO[C@@]1(C(C)C)O[C@](O)(C(F)(F)F)[C@](O)(C(C)C)O[C@@]1(O)C(F)(F)F
InChIInChI=1S/C13H20F6O6/c1-6(2)8(20)10(21,12(14,15)16)25-9(23-5,7(3)4)11(22,24-8)13(17,18)19/h6-7,20-22H,1-5H3/t8-,9-,10-,11+/m0/s1
InChIKeyJIJUMVBAGFWVAI-XWLWVQCSSA-N
XLogP1.88
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S,5R,6S)-6-methoxy-3,6-di(propan-2-yl)-2,5-bis(trifluoromethyl)-1,4-dioxane-2,3,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6S)-6-methoxy-3,6-di(propan-2-yl)-2,5-bis(trifluoromethyl)-1,4-dioxane-2,3,5-triol?
The IUPAC name of (2S,3S,5R,6S)-6-methoxy-3,6-di(propan-2-yl)-2,5-bis(trifluoromethyl)-1,4-dioxane-2,3,5-triol (CID 89216127) is (2S,3S,5R,6S)-6-methoxy-3,6-di(propan-2-yl)-2,5-bis(trifluoromethyl)-1,4-dioxane-2,3,5-triol.
What is the SMILES notation for (2S,3S,5R,6S)-6-methoxy-3,6-di(propan-2-yl)-2,5-bis(trifluoromethyl)-1,4-dioxane-2,3,5-triol?
The canonical SMILES for (2S,3S,5R,6S)-6-methoxy-3,6-di(propan-2-yl)-2,5-bis(trifluoromethyl)-1,4-dioxane-2,3,5-triol is CO[C@@]1(C(C)C)O[C@](O)(C(F)(F)F)[C@](O)(C(C)C)O[C@@]1(O)C(F)(F)F.
What is the InChIKey of (2S,3S,5R,6S)-6-methoxy-3,6-di(propan-2-yl)-2,5-bis(trifluoromethyl)-1,4-dioxane-2,3,5-triol?
The InChIKey is JIJUMVBAGFWVAI-XWLWVQCSSA-N. The full InChI is InChI=1S/C13H20F6O6/c1-6(2)8(20)10(21,12(14,15)16)25-9(23-5,7(3)4)11(22,24-8)13(17,18)19/h6-7,20-22H,1-5H3/t8-,9-,10-,11+/m0/s1.
What are the key properties of (2S,3S,5R,6S)-6-methoxy-3,6-di(propan-2-yl)-2,5-bis(trifluoromethyl)-1,4-dioxane-2,3,5-triol?
(2S,3S,5R,6S)-6-methoxy-3,6-di(propan-2-yl)-2,5-bis(trifluoromethyl)-1,4-dioxane-2,3,5-triol has a molecular weight of 386.29 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6S)-6-methoxy-3,6-di(propan-2-yl)-2,5-bis(trifluoromethyl)-1,4-dioxane-2,3,5-triol is sourced from PubChem (CID 89216127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).