1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]methyl]cyclopentane-1-carboxylic acid

C26H31FO5 — CID 170304943

IUPAC1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]methyl]cyclopentane-1-carboxylic acid
SMILESCOc1ccc(C[C@H]2CO[C@H](c3ccc(F)cc3)[C@@H]2CC2(C(=O)O)CCCC2)cc1OC
InChIInChI=1S/C26H31FO5/c1-30-22-10-5-17(14-23(22)31-2)13-19-16-32-24(18-6-8-20(27)9-7-18)21(19)15-26(25(28)29)11-3-4-12-26/h5-10,14,19,21,24H,3-4,11-13,15-16H2,1-2H3,(H,28,29)/t19-,21+,24+/m0/s1
InChIKeyIWUXEVJBUSXURU-XZDHIHRUSA-N
MW442.53 g/mol
LogP5.42
Rot. Bonds8

About 1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]methyl]cyclopentane-1-carboxylic acid

1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 170304943) has the molecular formula C26H31FO5 and a molecular weight of 442.53 g/mol. Its IUPAC name is 1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]methyl]cyclopentane-1-carboxylic acid
PubChem CID170304943
Molecular FormulaC26H31FO5
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]methyl]cyclopentane-1-carboxylic acid
SMILESCOc1ccc(C[C@H]2CO[C@H](c3ccc(F)cc3)[C@@H]2CC2(C(=O)O)CCCC2)cc1OC
InChIInChI=1S/C26H31FO5/c1-30-22-10-5-17(14-23(22)31-2)13-19-16-32-24(18-6-8-20(27)9-7-18)21(19)15-26(25(28)29)11-3-4-12-26/h5-10,14,19,21,24H,3-4,11-13,15-16H2,1-2H3,(H,28,29)/t19-,21+,24+/m0/s1
InChIKeyIWUXEVJBUSXURU-XZDHIHRUSA-N
XLogP5.42
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]-2,3,3-trimethylbutanoic acid
CID 170304942
[(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
[(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-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 71712575
1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 79424763
4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]oxolan-2-one
CID 66549178
4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methoxyphenol
CID 14655034
[(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate
CID 170341603
[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
CID 77050709

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]methyl]cyclopentane-1-carboxylic acid (CID 170304943) is 1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]methyl]cyclopentane-1-carboxylic acid is COc1ccc(C[C@H]2CO[C@H](c3ccc(F)cc3)[C@@H]2CC2(C(=O)O)CCCC2)cc1OC.
What is the InChIKey of 1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is IWUXEVJBUSXURU-XZDHIHRUSA-N. The full InChI is InChI=1S/C26H31FO5/c1-30-22-10-5-17(14-23(22)31-2)13-19-16-32-24(18-6-8-20(27)9-7-18)21(19)15-26(25(28)29)11-3-4-12-26/h5-10,14,19,21,24H,3-4,11-13,15-16H2,1-2H3,(H,28,29)/t19-,21+,24+/m0/s1.
What are the key properties of 1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]methyl]cyclopentane-1-carboxylic acid?
1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 442.53 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 170304943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).