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

C25H30O8 — CID 134866369

IUPAC3-[(3S,6S)-4-(carboxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid
SMILESCO[C@H]1OC(CCC(=O)O)[C@@H](OCc2ccccc2)C(CC(=O)O)C1OCc1ccccc1
InChIInChI=1S/C25H30O8/c1-30-25-24(32-16-18-10-6-3-7-11-18)19(14-22(28)29)23(20(33-25)12-13-21(26)27)31-15-17-8-4-2-5-9-17/h2-11,19-20,23-25H,12-16H2,1H3,(H,26,27)(H,28,29)/t19?,20?,23-,24?,25-/m0/s1
InChIKeyMAVLACJYJVCIQC-RRQVCGQVSA-N
MW458.51 g/mol
LogP3.48
Rot. Bonds12

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

3-[(3S,6S)-4-(carboxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid (PubChem CID 134866369) has the molecular formula C25H30O8 and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-[(3S,6S)-4-(carboxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,6S)-4-(carboxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid
PubChem CID134866369
Molecular FormulaC25H30O8
Molecular Weight458.51 g/mol
Exact Mass458.19
IUPAC Name3-[(3S,6S)-4-(carboxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid
SMILESCO[C@H]1OC(CCC(=O)O)[C@@H](OCc2ccccc2)C(CC(=O)O)C1OCc1ccccc1
InChIInChI=1S/C25H30O8/c1-30-25-24(32-16-18-10-6-3-7-11-18)19(14-22(28)29)23(20(33-25)12-13-21(26)27)31-15-17-8-4-2-5-9-17/h2-11,19-20,23-25H,12-16H2,1H3,(H,26,27)(H,28,29)/t19?,20?,23-,24?,25-/m0/s1
InChIKeyMAVLACJYJVCIQC-RRQVCGQVSA-N
XLogP3.48
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propanoic acid
CID 100978536
3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid
CID 134866422
2-[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol
CID 67629587
3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
(2R,3R,4R,5S,6S)-2,4,5-trimethoxy-6-methyl-3-phenylmethoxyoxane
CID 11500331
2-[(2S,3S,4S,5R)-3-bromo-5-methoxy-4-phenylmethoxyoxolan-2-yl]ethanol
CID 14262082
(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 11330611
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S)-4-(carboxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid?
The IUPAC name of 3-[(3S,6S)-4-(carboxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid (CID 134866369) is 3-[(3S,6S)-4-(carboxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,6S)-4-(carboxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid?
The canonical SMILES for 3-[(3S,6S)-4-(carboxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid is CO[C@H]1OC(CCC(=O)O)[C@@H](OCc2ccccc2)C(CC(=O)O)C1OCc1ccccc1.
What is the InChIKey of 3-[(3S,6S)-4-(carboxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid?
The InChIKey is MAVLACJYJVCIQC-RRQVCGQVSA-N. The full InChI is InChI=1S/C25H30O8/c1-30-25-24(32-16-18-10-6-3-7-11-18)19(14-22(28)29)23(20(33-25)12-13-21(26)27)31-15-17-8-4-2-5-9-17/h2-11,19-20,23-25H,12-16H2,1H3,(H,26,27)(H,28,29)/t19?,20?,23-,24?,25-/m0/s1.
What are the key properties of 3-[(3S,6S)-4-(carboxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid?
3-[(3S,6S)-4-(carboxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid has a molecular weight of 458.51 g/mol, XLogP of 3.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,6S)-4-(carboxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid is sourced from PubChem (CID 134866369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).