[(2S,4R,6R)-5-methoxy-4,6-dimethyl-3-oxo-7-phenylmethoxyheptan-2-yl] benzoate

C24H30O5 — CID 155162347

IUPAC[(2S,4R,6R)-5-methoxy-4,6-dimethyl-3-oxo-7-phenylmethoxyheptan-2-yl] benzoate
SMILESCOC([C@H](C)COCc1ccccc1)[C@@H](C)C(=O)[C@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C24H30O5/c1-17(15-28-16-20-11-7-5-8-12-20)23(27-4)18(2)22(25)19(3)29-24(26)21-13-9-6-10-14-21/h5-14,17-19,23H,15-16H2,1-4H3/t17-,18+,19+,23?/m1/s1
InChIKeyAFVIDNJSFVNKHH-KFMLXFHDSA-N
MW398.50 g/mol
LogP4.30
Rot. Bonds11

About [(2S,4R,6R)-5-methoxy-4,6-dimethyl-3-oxo-7-phenylmethoxyheptan-2-yl] benzoate

[(2S,4R,6R)-5-methoxy-4,6-dimethyl-3-oxo-7-phenylmethoxyheptan-2-yl] benzoate (PubChem CID 155162347) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is [(2S,4R,6R)-5-methoxy-4,6-dimethyl-3-oxo-7-phenylmethoxyheptan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,4R,6R)-5-methoxy-4,6-dimethyl-3-oxo-7-phenylmethoxyheptan-2-yl] benzoate
PubChem CID155162347
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name[(2S,4R,6R)-5-methoxy-4,6-dimethyl-3-oxo-7-phenylmethoxyheptan-2-yl] benzoate
SMILESCOC([C@H](C)COCc1ccccc1)[C@@H](C)C(=O)[C@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C24H30O5/c1-17(15-28-16-20-11-7-5-8-12-20)23(27-4)18(2)22(25)19(3)29-24(26)21-13-9-6-10-14-21/h5-14,17-19,23H,15-16H2,1-4H3/t17-,18+,19+,23?/m1/s1
InChIKeyAFVIDNJSFVNKHH-KFMLXFHDSA-N
XLogP4.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,4R,6R)-5-methoxy-4,6-dimethyl-3-oxo-7-phenylmethoxyheptan-2-yl] benzoate with MolForge

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Related Compounds

2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
[(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate
CID 125121015
[(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate
CID 66937908
[(E,2R,4S,5S)-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxonon-6-en-2-yl] benzoate
CID 45103013
[(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate
CID 11001455
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
(2R)-2-methyl-1-phenyl-3-phenylmethoxypropan-1-one
CID 12630921
1-phenylmethoxyethyl benzoate
CID 147024135
3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one
CID 13378871
methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate
CID 12995255
methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 11415120
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 14985162

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6R)-5-methoxy-4,6-dimethyl-3-oxo-7-phenylmethoxyheptan-2-yl] benzoate?
The IUPAC name of [(2S,4R,6R)-5-methoxy-4,6-dimethyl-3-oxo-7-phenylmethoxyheptan-2-yl] benzoate (CID 155162347) is [(2S,4R,6R)-5-methoxy-4,6-dimethyl-3-oxo-7-phenylmethoxyheptan-2-yl] benzoate.
What is the SMILES notation for [(2S,4R,6R)-5-methoxy-4,6-dimethyl-3-oxo-7-phenylmethoxyheptan-2-yl] benzoate?
The canonical SMILES for [(2S,4R,6R)-5-methoxy-4,6-dimethyl-3-oxo-7-phenylmethoxyheptan-2-yl] benzoate is COC([C@H](C)COCc1ccccc1)[C@@H](C)C(=O)[C@H](C)OC(=O)c1ccccc1.
What is the InChIKey of [(2S,4R,6R)-5-methoxy-4,6-dimethyl-3-oxo-7-phenylmethoxyheptan-2-yl] benzoate?
The InChIKey is AFVIDNJSFVNKHH-KFMLXFHDSA-N. The full InChI is InChI=1S/C24H30O5/c1-17(15-28-16-20-11-7-5-8-12-20)23(27-4)18(2)22(25)19(3)29-24(26)21-13-9-6-10-14-21/h5-14,17-19,23H,15-16H2,1-4H3/t17-,18+,19+,23?/m1/s1.
What are the key properties of [(2S,4R,6R)-5-methoxy-4,6-dimethyl-3-oxo-7-phenylmethoxyheptan-2-yl] benzoate?
[(2S,4R,6R)-5-methoxy-4,6-dimethyl-3-oxo-7-phenylmethoxyheptan-2-yl] benzoate has a molecular weight of 398.50 g/mol, XLogP of 4.30, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6R)-5-methoxy-4,6-dimethyl-3-oxo-7-phenylmethoxyheptan-2-yl] benzoate is sourced from PubChem (CID 155162347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).