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

C26H36O6 — CID 177404686

IUPACethyl (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
SMILESCCOC(=O)C[C@@H](c1ccccc1)[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)C24OO3
InChIInChI=1S/C26H36O6/c1-5-28-22(27)15-19(18-9-7-6-8-10-18)23-17(3)21-12-11-16(2)20-13-14-25(4)30-24(29-23)26(20,21)32-31-25/h6-10,16-17,19-21,23-24H,5,11-15H2,1-4H3/t16-,17-,19+,20+,21?,23+,24-,25-,26?/m1/s1
InChIKeyZNLDSKNDMPNCST-UPIKSBRPSA-N
MW444.57 g/mol
LogP4.97
Rot. Bonds5

About 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

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 (PubChem CID 177404686) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID177404686
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Nameethyl (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
SMILESCCOC(=O)C[C@@H](c1ccccc1)[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)C24OO3
InChIInChI=1S/C26H36O6/c1-5-28-22(27)15-19(18-9-7-6-8-10-18)23-17(3)21-12-11-16(2)20-13-14-25(4)30-24(29-23)26(20,21)32-31-25/h6-10,16-17,19-21,23-24H,5,11-15H2,1-4H3/t16-,17-,19+,20+,21?,23+,24-,25-,26?/m1/s1
InChIKeyZNLDSKNDMPNCST-UPIKSBRPSA-N
XLogP4.97
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C[C@@H](c1ccccc1)[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)C24OO3.
What is the InChIKey of 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?
The InChIKey is ZNLDSKNDMPNCST-UPIKSBRPSA-N. The full InChI is InChI=1S/C26H36O6/c1-5-28-22(27)15-19(18-9-7-6-8-10-18)23-17(3)21-12-11-16(2)20-13-14-25(4)30-24(29-23)26(20,21)32-31-25/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 (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?
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 has a molecular weight of 444.57 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177404686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).