(2R)-2-acetyloxy-2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid

C9H6F6O7 — CID 46915129

IUPAC(2R)-2-acetyloxy-2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@H]1OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C9H6F6O7/c1-2(16)20-3(5(17)18)4-6(19)22-7(21-4,8(10,11)12)9(13,14)15/h3-4H,1H3,(H,17,18)/t3-,4-/m1/s1
InChIKeyAVBBHHOWYOMTFX-QWWZWVQMSA-N
MW340.13 g/mol
LogP0.77
Rot. Bonds3

About (2R)-2-acetyloxy-2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid

(2R)-2-acetyloxy-2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 46915129) has the molecular formula C9H6F6O7 and a molecular weight of 340.13 g/mol. Its IUPAC name is (2R)-2-acetyloxy-2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-acetyloxy-2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID46915129
Molecular FormulaC9H6F6O7
Molecular Weight340.13 g/mol
Exact Mass340.00
IUPAC Name(2R)-2-acetyloxy-2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@H]1OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C9H6F6O7/c1-2(16)20-3(5(17)18)4-6(19)22-7(21-4,8(10,11)12)9(13,14)15/h3-4H,1H3,(H,17,18)/t3-,4-/m1/s1
InChIKeyAVBBHHOWYOMTFX-QWWZWVQMSA-N
XLogP0.77
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-acetyloxy-2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid with MolForge

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Related Compounds

(S)-2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
CID 641720
2-((4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
CID 10844960
5-(Methoxycarbonyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 604898
Methyl (4r,5s)-5-hydroxymethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11830206
(4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid
CID 6712407
2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
CID 357864
2,2-Dimethyl-1,3-dioxolane-4,5-dicarboxylic acid
CID 496155
Methyl [(5s)-2,2-bis(trifluoromethyl)-4-oxo-1,3-dioxolan-5-yl]acetate
CID 12152929
(4R,5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 71507424
Isopropyl [(5s)-2,2-bis(trifluoromethyl)-4-oxo-1,3-dioxolan-5-yl]acetate
CID 129705458
t-Butyl [(5s)-2,2-bis(trifluoromethyl)-4-oxo-1,3-dioxolan-5-yl]acetate
CID 129705699
(4s,5s)-5-(Methoxycarbonyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10976572

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyloxy-2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of (2R)-2-acetyloxy-2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid (CID 46915129) is (2R)-2-acetyloxy-2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for (2R)-2-acetyloxy-2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for (2R)-2-acetyloxy-2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid is CC(=O)O[C@@H](C(=O)O)[C@H]1OC(C(F)(F)F)(C(F)(F)F)OC1=O.
What is the InChIKey of (2R)-2-acetyloxy-2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is AVBBHHOWYOMTFX-QWWZWVQMSA-N. The full InChI is InChI=1S/C9H6F6O7/c1-2(16)20-3(5(17)18)4-6(19)22-7(21-4,8(10,11)12)9(13,14)15/h3-4H,1H3,(H,17,18)/t3-,4-/m1/s1.
What are the key properties of (2R)-2-acetyloxy-2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid?
(2R)-2-acetyloxy-2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 340.13 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetyloxy-2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 46915129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).