methyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate

C22H28O6 — CID 100972027

IUPACmethyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate
SMILESCOC(=O)[C@@H](O)[C@H](C)[C@@H](COCc1ccccc1)OCOCc1ccccc1
InChIInChI=1S/C22H28O6/c1-17(21(23)22(24)25-2)20(15-26-13-18-9-5-3-6-10-18)28-16-27-14-19-11-7-4-8-12-19/h3-12,17,20-21,23H,13-16H2,1-2H3/t17-,20-,21+/m1/s1
InChIKeyATNHBBKXENKIIM-UIFIKXQLSA-N
MW388.46 g/mol
LogP2.93
Rot. Bonds12

About methyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate

methyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate (PubChem CID 100972027) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is methyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate
PubChem CID100972027
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Namemethyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate
SMILESCOC(=O)[C@@H](O)[C@H](C)[C@@H](COCc1ccccc1)OCOCc1ccccc1
InChIInChI=1S/C22H28O6/c1-17(21(23)22(24)25-2)20(15-26-13-18-9-5-3-6-10-18)28-16-27-14-19-11-7-4-8-12-19/h3-12,17,20-21,23H,13-16H2,1-2H3/t17-,20-,21+/m1/s1
InChIKeyATNHBBKXENKIIM-UIFIKXQLSA-N
XLogP2.93
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S,4R)-2-hydroxy-3,5-dimethyl-4-(phenylmethoxymethoxy)hexanoate
CID 11209097
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate
CID 15449425
methyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
CID 11082622
methyl (2S)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 44630138
methyl (2R)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 119088438
methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate
CID 12995255
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate
CID 11791672
methyl (2R,3S,4S)-2-hydroxy-3,4-bis(phenylmethoxy)hexanoate
CID 10737104
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate?
The IUPAC name of methyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate (CID 100972027) is methyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate.
What is the SMILES notation for methyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate?
The canonical SMILES for methyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate is COC(=O)[C@@H](O)[C@H](C)[C@@H](COCc1ccccc1)OCOCc1ccccc1.
What is the InChIKey of methyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate?
The InChIKey is ATNHBBKXENKIIM-UIFIKXQLSA-N. The full InChI is InChI=1S/C22H28O6/c1-17(21(23)22(24)25-2)20(15-26-13-18-9-5-3-6-10-18)28-16-27-14-19-11-7-4-8-12-19/h3-12,17,20-21,23H,13-16H2,1-2H3/t17-,20-,21+/m1/s1.
What are the key properties of methyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate?
methyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate has a molecular weight of 388.46 g/mol, XLogP of 2.93, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate is sourced from PubChem (CID 100972027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).