bis(2,2,2-trifluoroethyl) 2-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioate

C14H18F6O9 — CID 88936700

IUPACbis(2,2,2-trifluoroethyl) 2-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioate
SMILESCO[C@H]1OC(CC(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C14H18F6O9/c1-26-12-9(23)8(22)7(21)6(29-12)2-5(10(24)27-3-13(15,16)17)11(25)28-4-14(18,19)20/h5-9,12,21-23H,2-4H2,1H3/t6?,7-,8+,9?,12+/m1/s1
InChIKeyORFSYGLTIDLOHR-BOVMPRCPSA-N
MW444.28 g/mol
LogP-0.34
Rot. Bonds7

About bis(2,2,2-trifluoroethyl) 2-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioate

bis(2,2,2-trifluoroethyl) 2-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioate (PubChem CID 88936700) has the molecular formula C14H18F6O9 and a molecular weight of 444.28 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioate
PubChem CID88936700
Molecular FormulaC14H18F6O9
Molecular Weight444.28 g/mol
Exact Mass444.09
IUPAC Namebis(2,2,2-trifluoroethyl) 2-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioate
SMILESCO[C@H]1OC(CC(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C14H18F6O9/c1-26-12-9(23)8(22)7(21)6(29-12)2-5(10(24)27-3-13(15,16)17)11(25)28-4-14(18,19)20/h5-9,12,21-23H,2-4H2,1H3/t6?,7-,8+,9?,12+/m1/s1
InChIKeyORFSYGLTIDLOHR-BOVMPRCPSA-N
XLogP-0.34
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanoic acid
CID 101030818
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
(4S,5S,6R)-2-(aminomethyl)-6-methoxyoxane-3,4,5-triol
CID 59109229
(2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol
CID 144721467
(2S,3S,4S,5S)-2-((18F)fluoromethyl)-6-methoxyoxane-3,4,5-triol
CID 15949247
(2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxyoxane-3,4,5-triol;hydrochloride
CID 131842478
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 101497446
(3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol
CID 130917803
2-ethyl-6-methoxyoxane-3,4,5-triol
CID 21334747
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 2-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioate (CID 88936700) is bis(2,2,2-trifluoroethyl) 2-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioate is CO[C@H]1OC(CC(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 2-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioate?
The InChIKey is ORFSYGLTIDLOHR-BOVMPRCPSA-N. The full InChI is InChI=1S/C14H18F6O9/c1-26-12-9(23)8(22)7(21)6(29-12)2-5(10(24)27-3-13(15,16)17)11(25)28-4-14(18,19)20/h5-9,12,21-23H,2-4H2,1H3/t6?,7-,8+,9?,12+/m1/s1.
What are the key properties of bis(2,2,2-trifluoroethyl) 2-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioate?
bis(2,2,2-trifluoroethyl) 2-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioate has a molecular weight of 444.28 g/mol, XLogP of -0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 2-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioate is sourced from PubChem (CID 88936700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).