2-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]-2,3,3-trimethylbutanoic acid

C26H33FO5 — CID 170304942

IUPAC2-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]-2,3,3-trimethylbutanoic acid
SMILESCOc1ccc(C[C@H]2CO[C@H](c3ccc(F)cc3)[C@H]2C(C)(C(=O)O)C(C)(C)C)cc1OC
InChIInChI=1S/C26H33FO5/c1-25(2,3)26(4,24(28)29)22-18(13-16-7-12-20(30-5)21(14-16)31-6)15-32-23(22)17-8-10-19(27)11-9-17/h7-12,14,18,22-23H,13,15H2,1-6H3,(H,28,29)/t18-,22-,23+,26?/m0/s1
InChIKeyJEXIPALWILINDR-UWTDUBSPSA-N
MW444.54 g/mol
LogP5.53
Rot. Bonds7

About 2-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]-2,3,3-trimethylbutanoic acid

2-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]-2,3,3-trimethylbutanoic acid (PubChem CID 170304942) has the molecular formula C26H33FO5 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]-2,3,3-trimethylbutanoic acid.

Molecular Properties

Compound Name2-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]-2,3,3-trimethylbutanoic acid
PubChem CID170304942
Molecular FormulaC26H33FO5
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name2-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]-2,3,3-trimethylbutanoic acid
SMILESCOc1ccc(C[C@H]2CO[C@H](c3ccc(F)cc3)[C@H]2C(C)(C(=O)O)C(C)(C)C)cc1OC
InChIInChI=1S/C26H33FO5/c1-25(2,3)26(4,24(28)29)22-18(13-16-7-12-20(30-5)21(14-16)31-6)15-32-23(22)17-8-10-19(27)11-9-17/h7-12,14,18,22-23H,13,15H2,1-6H3,(H,28,29)/t18-,22-,23+,26?/m0/s1
InChIKeyJEXIPALWILINDR-UWTDUBSPSA-N
XLogP5.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]methyl]cyclopentane-1-carboxylic acid
CID 170304943
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 71712575
[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate
CID 158454220
4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]oxolan-2-one
CID 66549178
[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate
CID 118609980
[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate
CID 129185466
4-[(2S,3R,4R)-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]oxolan-3-yl]-2,3-dimethylbut-2-enoic acid
CID 175950921
(E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol
CID 118610081
[(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate
CID 170341603
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] butanoate
CID 71712571
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 108984925
4-[[2-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-1,2-dimethoxybenzene
CID 118987420

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]-2,3,3-trimethylbutanoic acid?
The IUPAC name of 2-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]-2,3,3-trimethylbutanoic acid (CID 170304942) is 2-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]-2,3,3-trimethylbutanoic acid.
What is the SMILES notation for 2-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]-2,3,3-trimethylbutanoic acid?
The canonical SMILES for 2-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]-2,3,3-trimethylbutanoic acid is COc1ccc(C[C@H]2CO[C@H](c3ccc(F)cc3)[C@H]2C(C)(C(=O)O)C(C)(C)C)cc1OC.
What is the InChIKey of 2-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]-2,3,3-trimethylbutanoic acid?
The InChIKey is JEXIPALWILINDR-UWTDUBSPSA-N. The full InChI is InChI=1S/C26H33FO5/c1-25(2,3)26(4,24(28)29)22-18(13-16-7-12-20(30-5)21(14-16)31-6)15-32-23(22)17-8-10-19(27)11-9-17/h7-12,14,18,22-23H,13,15H2,1-6H3,(H,28,29)/t18-,22-,23+,26?/m0/s1.
What are the key properties of 2-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]-2,3,3-trimethylbutanoic acid?
2-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]-2,3,3-trimethylbutanoic acid has a molecular weight of 444.54 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]-2,3,3-trimethylbutanoic acid is sourced from PubChem (CID 170304942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).