(4R,5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

C9H10F6O5 — CID 71507424

IUPAC(4R,5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@@H](C(O)(C(F)(F)F)C(F)(F)F)[C@H](C(=O)O)O1
InChIInChI=1S/C9H10F6O5/c1-6(2)19-3(5(16)17)4(20-6)7(18,8(10,11)12)9(13,14)15/h3-4,18H,1-2H3,(H,16,17)/t3-,4-/m1/s1
InChIKeyCCBBNSFPSWOGDN-QWWZWVQMSA-N
MW312.16 g/mol
LogP1.45
Rot. Bonds2

About (4R,5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

(4R,5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 71507424) has the molecular formula C9H10F6O5 and a molecular weight of 312.16 g/mol. Its IUPAC name is (4R,5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID71507424
Molecular FormulaC9H10F6O5
Molecular Weight312.16 g/mol
Exact Mass312.04
IUPAC Name(4R,5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@@H](C(O)(C(F)(F)F)C(F)(F)F)[C@H](C(=O)O)O1
InChIInChI=1S/C9H10F6O5/c1-6(2)19-3(5(16)17)4(20-6)7(18,8(10,11)12)9(13,14)15/h3-4,18H,1-2H3,(H,16,17)/t3-,4-/m1/s1
InChIKeyCCBBNSFPSWOGDN-QWWZWVQMSA-N
XLogP1.45
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (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) is (4R,5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4R,5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4R,5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is CC1(C)O[C@@H](C(O)(C(F)(F)F)C(F)(F)F)[C@H](C(=O)O)O1.
What is the InChIKey of (4R,5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is CCBBNSFPSWOGDN-QWWZWVQMSA-N. The full InChI is InChI=1S/C9H10F6O5/c1-6(2)19-3(5(16)17)4(20-6)7(18,8(10,11)12)9(13,14)15/h3-4,18H,1-2H3,(H,16,17)/t3-,4-/m1/s1.
What are the key properties of (4R,5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
(4R,5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 312.16 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 71507424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).