methyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate

C18H26O5 — CID 14992256

IUPACmethyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate
SMILESCCCC[C@H](OCc1ccccc1)[C@@H](O)CC(=O)CC(=O)OC
InChIInChI=1S/C18H26O5/c1-3-4-10-17(23-13-14-8-6-5-7-9-14)16(20)11-15(19)12-18(21)22-2/h5-9,16-17,20H,3-4,10-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyHKPOQMZEFXOWMS-IRXDYDNUSA-N
MW322.40 g/mol
LogP2.65
Rot. Bonds11

About methyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate

methyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate (PubChem CID 14992256) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate.

Molecular Properties

Compound Namemethyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate
PubChem CID14992256
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namemethyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate
SMILESCCCC[C@H](OCc1ccccc1)[C@@H](O)CC(=O)CC(=O)OC
InChIInChI=1S/C18H26O5/c1-3-4-10-17(23-13-14-8-6-5-7-9-14)16(20)11-15(19)12-18(21)22-2/h5-9,16-17,20H,3-4,10-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyHKPOQMZEFXOWMS-IRXDYDNUSA-N
XLogP2.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-oxo-5-phenylmethoxynonanoate
CID 57272843
(3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid
CID 69261868
(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid
CID 67274082
benzyl 4-hydroxy-3-methoxynonanoate
CID 129308075
3-hydroxy-4-phenylmethoxyhexanoic acid
CID 70028361
barium(2+);bis(5-hydroxy-4-phenylmethoxyoctadecanoate)
CID 101300082
methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
CID 22215013
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
[(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene
CID 11055780
methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate
CID 10895587
ethane-1,2-diol;methyl 3-phenyl-3-phenylmethoxypropanoate
CID 174718709

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate?
The IUPAC name of methyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate (CID 14992256) is methyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate.
What is the SMILES notation for methyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate?
The canonical SMILES for methyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate is CCCC[C@H](OCc1ccccc1)[C@@H](O)CC(=O)CC(=O)OC.
What is the InChIKey of methyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate?
The InChIKey is HKPOQMZEFXOWMS-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H26O5/c1-3-4-10-17(23-13-14-8-6-5-7-9-14)16(20)11-15(19)12-18(21)22-2/h5-9,16-17,20H,3-4,10-13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of methyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate?
methyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate has a molecular weight of 322.40 g/mol, XLogP of 2.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate is sourced from PubChem (CID 14992256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).