ethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate

C26H36O7 — CID 10479373

IUPACethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate
SMILESCCOC(=O)C[C@@H](O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)[C@@]24OO3)c1ccccc1
InChIInChI=1S/C26H36O7/c1-5-28-22(27)15-21(18-9-7-6-8-10-18)29-23-17(3)20-12-11-16(2)19-13-14-25(4)31-24(30-23)26(19,20)33-32-25/h6-10,16-17,19-21,23-24H,5,11-15H2,1-4H3/t16-,17-,19+,20?,21-,23+,24-,25-,26-/m1/s1
InChIKeyFPEQFAHPKQUFAG-CIYIZRMJSA-N
MW460.57 g/mol
LogP4.91
Rot. Bonds6

About ethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate

ethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate (PubChem CID 10479373) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is ethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate
PubChem CID10479373
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Nameethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate
SMILESCCOC(=O)C[C@@H](O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)[C@@]24OO3)c1ccccc1
InChIInChI=1S/C26H36O7/c1-5-28-22(27)15-21(18-9-7-6-8-10-18)29-23-17(3)20-12-11-16(2)19-13-14-25(4)31-24(30-23)26(19,20)33-32-25/h6-10,16-17,19-21,23-24H,5,11-15H2,1-4H3/t16-,17-,19+,20?,21-,23+,24-,25-,26-/m1/s1
InChIKeyFPEQFAHPKQUFAG-CIYIZRMJSA-N
XLogP4.91
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate with MolForge

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Related Compounds

ethyl (3S)-3-phenyl-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoate
CID 177404686
ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate
CID 140718365
(2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile
CID 101088927
methyl (4R)-4-(4-methoxyphenyl)-4-[[(1R,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate
CID 10553081
[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-phenylpropanoate
CID 127034124
[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(1-phenylethylamino)butanoate
CID 44713105
[(1R,4S,5S,8R,9R,10S,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
CID 162938095
[(1R,4S,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
CID 125113389
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 15427692
[(1S,4R,5R,8R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoate
CID 99934271
ethyl 3,3,3-trifluoro-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate
CID 54494540
(2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid
CID 95373999

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate?
The IUPAC name of ethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate (CID 10479373) is ethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate.
What is the SMILES notation for ethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate?
The canonical SMILES for ethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate is CCOC(=O)C[C@@H](O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)[C@@]24OO3)c1ccccc1.
What is the InChIKey of ethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate?
The InChIKey is FPEQFAHPKQUFAG-CIYIZRMJSA-N. The full InChI is InChI=1S/C26H36O7/c1-5-28-22(27)15-21(18-9-7-6-8-10-18)29-23-17(3)20-12-11-16(2)19-13-14-25(4)31-24(30-23)26(19,20)33-32-25/h6-10,16-17,19-21,23-24H,5,11-15H2,1-4H3/t16-,17-,19+,20?,21-,23+,24-,25-,26-/m1/s1.
What are the key properties of ethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate?
ethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate has a molecular weight of 460.57 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate is sourced from PubChem (CID 10479373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).