2-[3-[3-[[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid

C22H24O6 — CID 155058862

IUPAC2-[3-[3-[[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid
SMILESC[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)C[C@H]1O
InChIInChI=1S/C22H24O6/c1-14-21(24)12-17(28-14)13-27-16-6-4-5-15(11-16)9-10-20(23)18-7-2-3-8-19(18)22(25)26/h2-8,11,14,17,21,24H,9-10,12-13H2,1H3,(H,25,26)/t14-,17-,21+/m0/s1
InChIKeyBQCIVMONYNUMEK-XXHMAFKTSA-N
MW384.43 g/mol
LogP3.12
Rot. Bonds8

About 2-[3-[3-[[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid

2-[3-[3-[[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid (PubChem CID 155058862) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-[3-[3-[[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid
PubChem CID155058862
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name2-[3-[3-[[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid
SMILESC[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)C[C@H]1O
InChIInChI=1S/C22H24O6/c1-14-21(24)12-17(28-14)13-27-16-6-4-5-15(11-16)9-10-20(23)18-7-2-3-8-19(18)22(25)26/h2-8,11,14,17,21,24H,9-10,12-13H2,1H3,(H,25,26)/t14-,17-,21+/m0/s1
InChIKeyBQCIVMONYNUMEK-XXHMAFKTSA-N
XLogP3.12
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[3-[[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid with MolForge

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Related Compounds

2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid
CID 167536809
1-[2-[[(2R)-oxiran-2-yl]methoxy]phenyl]-3-phenylpropan-1-one
CID 40582746
3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one
CID 24725827
3-(3-methoxyphenyl)-1-(2-methyl-6-phenylmorpholin-4-yl)propan-1-one
CID 47914001
2-[(3-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 112547416
5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 74375988
N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(2-phenylethoxy)benzamide
CID 17141950
1-(2,6-dimethylphenyl)-3-(3-methoxyphenyl)propan-1-one
CID 24725838
methyl 3-[3-(pyrrolidin-3-ylmethoxy)phenyl]propanoate
CID 144899288
2-[[3-(chloromethyl)phenoxy]methyl]-5-methyloxolane
CID 103135320
2-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 60874267
3-(3-ethoxyphenyl)-1-pyridin-2-ylpropan-1-one
CID 82185276

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid?
The IUPAC name of 2-[3-[3-[[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid (CID 155058862) is 2-[3-[3-[[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid.
What is the SMILES notation for 2-[3-[3-[[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid?
The canonical SMILES for 2-[3-[3-[[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid is C[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)C[C@H]1O.
What is the InChIKey of 2-[3-[3-[[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid?
The InChIKey is BQCIVMONYNUMEK-XXHMAFKTSA-N. The full InChI is InChI=1S/C22H24O6/c1-14-21(24)12-17(28-14)13-27-16-6-4-5-15(11-16)9-10-20(23)18-7-2-3-8-19(18)22(25)26/h2-8,11,14,17,21,24H,9-10,12-13H2,1H3,(H,25,26)/t14-,17-,21+/m0/s1.
What are the key properties of 2-[3-[3-[[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid?
2-[3-[3-[[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid has a molecular weight of 384.43 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid is sourced from PubChem (CID 155058862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).