methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate

C18H28O3 — CID 11415120

IUPACmethyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
SMILESCOC(=O)C[C@@H](C)[C@@H](C)C[C@H](C)COCc1ccccc1
InChIInChI=1S/C18H28O3/c1-14(10-15(2)16(3)11-18(19)20-4)12-21-13-17-8-6-5-7-9-17/h5-9,14-16H,10-13H2,1-4H3/t14-,15-,16+/m0/s1
InChIKeyDYDZCQNGWVWGPG-HRCADAONSA-N
MW292.42 g/mol
LogP4.06
Rot. Bonds9

About methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate

methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate (PubChem CID 11415120) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate.

Molecular Properties

Compound Namemethyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
PubChem CID11415120
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Namemethyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
SMILESCOC(=O)C[C@@H](C)[C@@H](C)C[C@H](C)COCc1ccccc1
InChIInChI=1S/C18H28O3/c1-14(10-15(2)16(3)11-18(19)20-4)12-21-13-17-8-6-5-7-9-17/h5-9,14-16H,10-13H2,1-4H3/t14-,15-,16+/m0/s1
InChIKeyDYDZCQNGWVWGPG-HRCADAONSA-N
XLogP4.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride
CID 67998622
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 11459012
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
(2S)-5-methyl-2-(methylamino)-6-phenylmethoxyhexan-3-one
CID 165471121
5-methyl-2-(methylamino)-6-phenylmethoxyhexan-3-one
CID 165471083
(2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol
CID 134854729
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate
CID 134847009
methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 11278189
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate?
The IUPAC name of methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate (CID 11415120) is methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate.
What is the SMILES notation for methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate?
The canonical SMILES for methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate is COC(=O)C[C@@H](C)[C@@H](C)C[C@H](C)COCc1ccccc1.
What is the InChIKey of methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate?
The InChIKey is DYDZCQNGWVWGPG-HRCADAONSA-N. The full InChI is InChI=1S/C18H28O3/c1-14(10-15(2)16(3)11-18(19)20-4)12-21-13-17-8-6-5-7-9-17/h5-9,14-16H,10-13H2,1-4H3/t14-,15-,16+/m0/s1.
What are the key properties of methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate?
methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate has a molecular weight of 292.42 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate is sourced from PubChem (CID 11415120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).