methyl (11S)-11-[(2S)-2-methoxy-2-phenylacetyl]oxy-4-oxotetradecanoate

C24H36O6 — CID 11154372

IUPACmethyl (11S)-11-[(2S)-2-methoxy-2-phenylacetyl]oxy-4-oxotetradecanoate
SMILESCCC[C@@H](CCCCCCC(=O)CCC(=O)OC)OC(=O)[C@@H](OC)c1ccccc1
InChIInChI=1S/C24H36O6/c1-4-12-21(30-24(27)23(29-3)19-13-8-7-9-14-19)16-11-6-5-10-15-20(25)17-18-22(26)28-2/h7-9,13-14,21,23H,4-6,10-12,15-18H2,1-3H3/t21-,23-/m0/s1
InChIKeyIRWZGCXGVASNPI-GMAHTHKFSA-N
MW420.55 g/mol
LogP4.95
Rot. Bonds16

About methyl (11S)-11-[(2S)-2-methoxy-2-phenylacetyl]oxy-4-oxotetradecanoate

methyl (11S)-11-[(2S)-2-methoxy-2-phenylacetyl]oxy-4-oxotetradecanoate (PubChem CID 11154372) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is methyl (11S)-11-[(2S)-2-methoxy-2-phenylacetyl]oxy-4-oxotetradecanoate.

Molecular Properties

Compound Namemethyl (11S)-11-[(2S)-2-methoxy-2-phenylacetyl]oxy-4-oxotetradecanoate
PubChem CID11154372
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Namemethyl (11S)-11-[(2S)-2-methoxy-2-phenylacetyl]oxy-4-oxotetradecanoate
SMILESCCC[C@@H](CCCCCCC(=O)CCC(=O)OC)OC(=O)[C@@H](OC)c1ccccc1
InChIInChI=1S/C24H36O6/c1-4-12-21(30-24(27)23(29-3)19-13-8-7-9-14-19)16-11-6-5-10-15-20(25)17-18-22(26)28-2/h7-9,13-14,21,23H,4-6,10-12,15-18H2,1-3H3/t21-,23-/m0/s1
InChIKeyIRWZGCXGVASNPI-GMAHTHKFSA-N
XLogP4.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 8-methoxy-8-phenyloctanoate
CID 170851952
methyl 8-amino-7-phenyloctanoate
CID 10060632
methyl 7-amino-7-phenylheptanoate
CID 139616773
[(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate
CID 10769595
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
2-decyldodecyl 2-methoxy-2-phenylacetate
CID 129279281
[(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate
CID 10001182
(3-octan-4-yloxy-3-oxo-2-phenylpropyl) 6-sulfanyloctanoate
CID 155594506
[(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate
CID 11418945
(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
CID 91206405
N-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate
CID 155594508
1-phenylethyl 2-methyloctanoate
CID 121241177

Frequently Asked Questions

What is the IUPAC name of methyl (11S)-11-[(2S)-2-methoxy-2-phenylacetyl]oxy-4-oxotetradecanoate?
The IUPAC name of methyl (11S)-11-[(2S)-2-methoxy-2-phenylacetyl]oxy-4-oxotetradecanoate (CID 11154372) is methyl (11S)-11-[(2S)-2-methoxy-2-phenylacetyl]oxy-4-oxotetradecanoate.
What is the SMILES notation for methyl (11S)-11-[(2S)-2-methoxy-2-phenylacetyl]oxy-4-oxotetradecanoate?
The canonical SMILES for methyl (11S)-11-[(2S)-2-methoxy-2-phenylacetyl]oxy-4-oxotetradecanoate is CCC[C@@H](CCCCCCC(=O)CCC(=O)OC)OC(=O)[C@@H](OC)c1ccccc1.
What is the InChIKey of methyl (11S)-11-[(2S)-2-methoxy-2-phenylacetyl]oxy-4-oxotetradecanoate?
The InChIKey is IRWZGCXGVASNPI-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H36O6/c1-4-12-21(30-24(27)23(29-3)19-13-8-7-9-14-19)16-11-6-5-10-15-20(25)17-18-22(26)28-2/h7-9,13-14,21,23H,4-6,10-12,15-18H2,1-3H3/t21-,23-/m0/s1.
What are the key properties of methyl (11S)-11-[(2S)-2-methoxy-2-phenylacetyl]oxy-4-oxotetradecanoate?
methyl (11S)-11-[(2S)-2-methoxy-2-phenylacetyl]oxy-4-oxotetradecanoate has a molecular weight of 420.55 g/mol, XLogP of 4.95, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11S)-11-[(2S)-2-methoxy-2-phenylacetyl]oxy-4-oxotetradecanoate is sourced from PubChem (CID 11154372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).