2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid

C25H30O8 — CID 69285910

IUPAC2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid
SMILESCC(C)(C(=O)O)c1ccc(OC[C@@H](O)COc2cccc(CC3(C(=O)O)CCCO3)c2)cc1
InChIInChI=1S/C25H30O8/c1-24(2,22(27)28)18-7-9-20(10-8-18)31-15-19(26)16-32-21-6-3-5-17(13-21)14-25(23(29)30)11-4-12-33-25/h3,5-10,13,19,26H,4,11-12,14-16H2,1-2H3,(H,27,28)(H,29,30)/t19-,25?/m1/s1
InChIKeyAMFNDIAVSDLSRQ-OEPVSBQMSA-N
MW458.51 g/mol
LogP3.04
Rot. Bonds11

About 2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid

2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid (PubChem CID 69285910) has the molecular formula C25H30O8 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid
PubChem CID69285910
Molecular FormulaC25H30O8
Molecular Weight458.51 g/mol
Exact Mass458.19
IUPAC Name2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid
SMILESCC(C)(C(=O)O)c1ccc(OC[C@@H](O)COc2cccc(CC3(C(=O)O)CCCO3)c2)cc1
InChIInChI=1S/C25H30O8/c1-24(2,22(27)28)18-7-9-20(10-8-18)31-15-19(26)16-32-21-6-3-5-17(13-21)14-25(23(29)30)11-4-12-33-25/h3,5-10,13,19,26H,4,11-12,14-16H2,1-2H3,(H,27,28)(H,29,30)/t19-,25?/m1/s1
InChIKeyAMFNDIAVSDLSRQ-OEPVSBQMSA-N
XLogP3.04
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid with MolForge

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Related Compounds

2-[[3-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712525
2-[[3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712447
2-[[3-[(2R)-2-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712366
2-[[3-[(2S)-2-hydroxy-3-(4-methyl-2-oxo-1,3-benzoxazol-3-yl)propoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712311
2-[[3-[(2R)-2-hydroxy-3-(4-methyl-2-oxo-1,3-benzoxazol-3-yl)propoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 69286665
2-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 69286577
2-[[3-[3-[4-(carboxymethyl)-3-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 142214637
2-benzyloxolane-2-carboxylic acid
CID 18467992
2-[[3-[3-[(7-acetyl-2,3-dihydro-1-benzofuran-5-yl)oxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 142214635
2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712431
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid (CID 69285910) is 2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid is CC(C)(C(=O)O)c1ccc(OC[C@@H](O)COc2cccc(CC3(C(=O)O)CCCO3)c2)cc1.
What is the InChIKey of 2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid?
The InChIKey is AMFNDIAVSDLSRQ-OEPVSBQMSA-N. The full InChI is InChI=1S/C25H30O8/c1-24(2,22(27)28)18-7-9-20(10-8-18)31-15-19(26)16-32-21-6-3-5-17(13-21)14-25(23(29)30)11-4-12-33-25/h3,5-10,13,19,26H,4,11-12,14-16H2,1-2H3,(H,27,28)(H,29,30)/t19-,25?/m1/s1.
What are the key properties of 2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid?
2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid has a molecular weight of 458.51 g/mol, XLogP of 3.04, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 69285910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).