(2R,3S,4S)-3-(3,4-difluoro-5-hydroxy-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid

C15H18F2O5 — CID 167212513

IUPAC(2R,3S,4S)-3-(3,4-difluoro-5-hydroxy-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid
SMILESCOc1c([C@H]2[C@H](C(=O)O)OC(C)(C)[C@H]2C)cc(O)c(F)c1F
InChIInChI=1S/C15H18F2O5/c1-6-9(13(14(19)20)22-15(6,2)3)7-5-8(18)10(16)11(17)12(7)21-4/h5-6,9,13,18H,1-4H3,(H,19,20)/t6-,9-,13+/m0/s1
InChIKeyGGGUFPNIUJOJAD-QLFJKWQLSA-N
MW316.30 g/mol
LogP2.66
Rot. Bonds3

About (2R,3S,4S)-3-(3,4-difluoro-5-hydroxy-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid

(2R,3S,4S)-3-(3,4-difluoro-5-hydroxy-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid (PubChem CID 167212513) has the molecular formula C15H18F2O5 and a molecular weight of 316.30 g/mol. Its IUPAC name is (2R,3S,4S)-3-(3,4-difluoro-5-hydroxy-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S)-3-(3,4-difluoro-5-hydroxy-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid
PubChem CID167212513
Molecular FormulaC15H18F2O5
Molecular Weight316.30 g/mol
Exact Mass316.11
IUPAC Name(2R,3S,4S)-3-(3,4-difluoro-5-hydroxy-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid
SMILESCOc1c([C@H]2[C@H](C(=O)O)OC(C)(C)[C@H]2C)cc(O)c(F)c1F
InChIInChI=1S/C15H18F2O5/c1-6-9(13(14(19)20)22-15(6,2)3)7-5-8(18)10(16)11(17)12(7)21-4/h5-6,9,13,18H,1-4H3,(H,19,20)/t6-,9-,13+/m0/s1
InChIKeyGGGUFPNIUJOJAD-QLFJKWQLSA-N
XLogP2.66
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S,4S)-3-(3,4-difluoro-5-hydroxy-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-(3,4-difluoro-5-hydroxy-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid?
The IUPAC name of (2R,3S,4S)-3-(3,4-difluoro-5-hydroxy-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid (CID 167212513) is (2R,3S,4S)-3-(3,4-difluoro-5-hydroxy-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S)-3-(3,4-difluoro-5-hydroxy-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S)-3-(3,4-difluoro-5-hydroxy-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid is COc1c([C@H]2[C@H](C(=O)O)OC(C)(C)[C@H]2C)cc(O)c(F)c1F.
What is the InChIKey of (2R,3S,4S)-3-(3,4-difluoro-5-hydroxy-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid?
The InChIKey is GGGUFPNIUJOJAD-QLFJKWQLSA-N. The full InChI is InChI=1S/C15H18F2O5/c1-6-9(13(14(19)20)22-15(6,2)3)7-5-8(18)10(16)11(17)12(7)21-4/h5-6,9,13,18H,1-4H3,(H,19,20)/t6-,9-,13+/m0/s1.
What are the key properties of (2R,3S,4S)-3-(3,4-difluoro-5-hydroxy-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid?
(2R,3S,4S)-3-(3,4-difluoro-5-hydroxy-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid has a molecular weight of 316.30 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-(3,4-difluoro-5-hydroxy-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carboxylic acid is sourced from PubChem (CID 167212513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).