3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid

C26H30O9 — CID 134866422

IUPAC3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid
SMILESO=C(O)CCC1O[C@H](CC(=O)O)C(OCc2ccccc2)C(OCc2ccccc2)[C@H]1CC(=O)O
InChIInChI=1S/C26H30O9/c27-22(28)12-11-20-19(13-23(29)30)25(33-15-17-7-3-1-4-8-17)26(21(35-20)14-24(31)32)34-16-18-9-5-2-6-10-18/h1-10,19-21,25-26H,11-16H2,(H,27,28)(H,29,30)(H,31,32)/t19-,20?,21+,25?,26?/m0/s1
InChIKeyLBLIMNJFMOGDFV-KYGGVSLMSA-N
MW486.52 g/mol
LogP3.36
Rot. Bonds13

About 3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid

3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid (PubChem CID 134866422) has the molecular formula C26H30O9 and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid
PubChem CID134866422
Molecular FormulaC26H30O9
Molecular Weight486.52 g/mol
Exact Mass486.19
IUPAC Name3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid
SMILESO=C(O)CCC1O[C@H](CC(=O)O)C(OCc2ccccc2)C(OCc2ccccc2)[C@H]1CC(=O)O
InChIInChI=1S/C26H30O9/c27-22(28)12-11-20-19(13-23(29)30)25(33-15-17-7-3-1-4-8-17)26(21(35-20)14-24(31)32)34-16-18-9-5-2-6-10-18/h1-10,19-21,25-26H,11-16H2,(H,27,28)(H,29,30)(H,31,32)/t19-,20?,21+,25?,26?/m0/s1
InChIKeyLBLIMNJFMOGDFV-KYGGVSLMSA-N
XLogP3.36
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid with MolForge

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Related Compounds

3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017
3-[(3S,6S)-4-(carboxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid
CID 134866369
3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propanoic acid
CID 100978536
2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid
CID 23726629
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid
CID 102284389
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925
[5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 76600599
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid?
The IUPAC name of 3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid (CID 134866422) is 3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid?
The canonical SMILES for 3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid is O=C(O)CCC1O[C@H](CC(=O)O)C(OCc2ccccc2)C(OCc2ccccc2)[C@H]1CC(=O)O.
What is the InChIKey of 3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid?
The InChIKey is LBLIMNJFMOGDFV-KYGGVSLMSA-N. The full InChI is InChI=1S/C26H30O9/c27-22(28)12-11-20-19(13-23(29)30)25(33-15-17-7-3-1-4-8-17)26(21(35-20)14-24(31)32)34-16-18-9-5-2-6-10-18/h1-10,19-21,25-26H,11-16H2,(H,27,28)(H,29,30)(H,31,32)/t19-,20?,21+,25?,26?/m0/s1.
What are the key properties of 3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid?
3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid has a molecular weight of 486.52 g/mol, XLogP of 3.36, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid is sourced from PubChem (CID 134866422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).