methyl (2S,3S,4R)-2-hydroxy-3,5-dimethyl-4-(phenylmethoxymethoxy)hexanoate

C17H26O5 — CID 11209097

IUPACmethyl (2S,3S,4R)-2-hydroxy-3,5-dimethyl-4-(phenylmethoxymethoxy)hexanoate
SMILESCOC(=O)[C@@H](O)[C@H](C)[C@H](OCOCc1ccccc1)C(C)C
InChIInChI=1S/C17H26O5/c1-12(2)16(13(3)15(18)17(19)20-4)22-11-21-10-14-8-6-5-7-9-14/h5-9,12-13,15-16,18H,10-11H2,1-4H3/t13-,15-,16+/m0/s1
InChIKeyODHPPLRMIUIBNU-CWRNSKLLSA-N
MW310.39 g/mol
LogP2.37
Rot. Bonds9

About methyl (2S,3S,4R)-2-hydroxy-3,5-dimethyl-4-(phenylmethoxymethoxy)hexanoate

methyl (2S,3S,4R)-2-hydroxy-3,5-dimethyl-4-(phenylmethoxymethoxy)hexanoate (PubChem CID 11209097) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl (2S,3S,4R)-2-hydroxy-3,5-dimethyl-4-(phenylmethoxymethoxy)hexanoate.

Molecular Properties

Compound Namemethyl (2S,3S,4R)-2-hydroxy-3,5-dimethyl-4-(phenylmethoxymethoxy)hexanoate
PubChem CID11209097
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namemethyl (2S,3S,4R)-2-hydroxy-3,5-dimethyl-4-(phenylmethoxymethoxy)hexanoate
SMILESCOC(=O)[C@@H](O)[C@H](C)[C@H](OCOCc1ccccc1)C(C)C
InChIInChI=1S/C17H26O5/c1-12(2)16(13(3)15(18)17(19)20-4)22-11-21-10-14-8-6-5-7-9-14/h5-9,12-13,15-16,18H,10-11H2,1-4H3/t13-,15-,16+/m0/s1
InChIKeyODHPPLRMIUIBNU-CWRNSKLLSA-N
XLogP2.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate
CID 100972027
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
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 (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate
CID 12995255
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
methyl (2S)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 44630138
methyl (2R)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 119088438
(5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one
CID 11045443

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R)-2-hydroxy-3,5-dimethyl-4-(phenylmethoxymethoxy)hexanoate?
The IUPAC name of methyl (2S,3S,4R)-2-hydroxy-3,5-dimethyl-4-(phenylmethoxymethoxy)hexanoate (CID 11209097) is methyl (2S,3S,4R)-2-hydroxy-3,5-dimethyl-4-(phenylmethoxymethoxy)hexanoate.
What is the SMILES notation for methyl (2S,3S,4R)-2-hydroxy-3,5-dimethyl-4-(phenylmethoxymethoxy)hexanoate?
The canonical SMILES for methyl (2S,3S,4R)-2-hydroxy-3,5-dimethyl-4-(phenylmethoxymethoxy)hexanoate is COC(=O)[C@@H](O)[C@H](C)[C@H](OCOCc1ccccc1)C(C)C.
What is the InChIKey of methyl (2S,3S,4R)-2-hydroxy-3,5-dimethyl-4-(phenylmethoxymethoxy)hexanoate?
The InChIKey is ODHPPLRMIUIBNU-CWRNSKLLSA-N. The full InChI is InChI=1S/C17H26O5/c1-12(2)16(13(3)15(18)17(19)20-4)22-11-21-10-14-8-6-5-7-9-14/h5-9,12-13,15-16,18H,10-11H2,1-4H3/t13-,15-,16+/m0/s1.
What are the key properties of methyl (2S,3S,4R)-2-hydroxy-3,5-dimethyl-4-(phenylmethoxymethoxy)hexanoate?
methyl (2S,3S,4R)-2-hydroxy-3,5-dimethyl-4-(phenylmethoxymethoxy)hexanoate has a molecular weight of 310.39 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R)-2-hydroxy-3,5-dimethyl-4-(phenylmethoxymethoxy)hexanoate is sourced from PubChem (CID 11209097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).