methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate

C26H30O9 — CID 134878449

IUPACmethyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C26H30O9/c1-17(27)13-14-20(28)34-22-21(32-15-18-9-5-3-6-10-18)23(26(30)35-24(22)25(29)31-2)33-16-19-11-7-4-8-12-19/h3-12,21-24,26,30H,13-16H2,1-2H3/t21-,22-,23+,24-,26?/m0/s1
InChIKeyOVMZOBYBWZLVOB-BFZHNPFYSA-N
MW486.52 g/mol
LogP2.33
Rot. Bonds11

About methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate (PubChem CID 134878449) has the molecular formula C26H30O9 and a molecular weight of 486.52 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate
PubChem CID134878449
Molecular FormulaC26H30O9
Molecular Weight486.52 g/mol
Exact Mass486.19
IUPAC Namemethyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C26H30O9/c1-17(27)13-14-20(28)34-22-21(32-15-18-9-5-3-6-10-18)23(26(30)35-24(22)25(29)31-2)33-16-19-11-7-4-8-12-19/h3-12,21-24,26,30H,13-16H2,1-2H3/t21-,22-,23+,24-,26?/m0/s1
InChIKeyOVMZOBYBWZLVOB-BFZHNPFYSA-N
XLogP2.33
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 140665819
methyl (2R,3S,4S,5R)-5-benzoyloxy-3-(2-chloroacetyl)oxy-6-hydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 10906936
benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 124523716
methyl (2R,3S,4S,5R)-5-(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 10930180
[(2R,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl] 4-oxopentanoate
CID 25157484
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate
CID 11755710
[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 25157486
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 10322670
(2R,3S,4S,5R)-3,6-dihydroxy-5-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 68806241
methyl (3S,4S,6S)-6-[[(3S,5R,6S)-4,6-dihydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 129274142

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate (CID 134878449) is methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate is COC(=O)[C@H]1OC(O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)CCC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is OVMZOBYBWZLVOB-BFZHNPFYSA-N. The full InChI is InChI=1S/C26H30O9/c1-17(27)13-14-20(28)34-22-21(32-15-18-9-5-3-6-10-18)23(26(30)35-24(22)25(29)31-2)33-16-19-11-7-4-8-12-19/h3-12,21-24,26,30H,13-16H2,1-2H3/t21-,22-,23+,24-,26?/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 486.52 g/mol, XLogP of 2.33, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 134878449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).