1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl-phenyldiazene

C40H58N2O6 — CID 123140343

IUPAC1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl-phenyldiazene
SMILESC[C@H]1[C@@H](C(C[C@H]2O[C@@H]3C[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)/N=N/c2ccccc2)O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C40H58N2O6/c1-23-12-14-30-25(3)33(43-34-21-37(5)18-16-28(23)39(30,34)47-45-37)20-32(42-41-27-10-8-7-9-11-27)36-26(4)31-15-13-24(2)29-17-19-38(6)22-35(44-36)40(29,31)48-46-38/h7-11,23-26,28-36H,12-22H2,1-6H3/b42-41+/t23-,24-,25-,26-,28+,29+,30+,31+,32?,33-,34-,35-,36+,37+,38+,39-,40-/m1/s1
InChIKeyOFHPOVRXQPUYBQ-BXGRZLFCSA-N
MW662.91 g/mol
LogP8.95
Rot. Bonds5

About 1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl-phenyldiazene

1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl-phenyldiazene (PubChem CID 123140343) has the molecular formula C40H58N2O6 and a molecular weight of 662.91 g/mol. Its IUPAC name is 1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl-phenyldiazene.

Molecular Properties

Compound Name1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl-phenyldiazene
PubChem CID123140343
Molecular FormulaC40H58N2O6
Molecular Weight662.91 g/mol
Exact Mass662.43
IUPAC Name1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl-phenyldiazene
SMILESC[C@H]1[C@@H](C(C[C@H]2O[C@@H]3C[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)/N=N/c2ccccc2)O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C40H58N2O6/c1-23-12-14-30-25(3)33(43-34-21-37(5)18-16-28(23)39(30,34)47-45-37)20-32(42-41-27-10-8-7-9-11-27)36-26(4)31-15-13-24(2)29-17-19-38(6)22-35(44-36)40(29,31)48-46-38/h7-11,23-26,28-36H,12-22H2,1-6H3/b42-41+/t23-,24-,25-,26-,28+,29+,30+,31+,32?,33-,34-,35-,36+,37+,38+,39-,40-/m1/s1
InChIKeyOFHPOVRXQPUYBQ-BXGRZLFCSA-N
XLogP8.95
TPSA80.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.91
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl-phenyldiazene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl-phenyldiazene?
The IUPAC name of 1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl-phenyldiazene (CID 123140343) is 1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl-phenyldiazene.
What is the SMILES notation for 1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl-phenyldiazene?
The canonical SMILES for 1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl-phenyldiazene is C[C@H]1[C@@H](C(C[C@H]2O[C@@H]3C[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)/N=N/c2ccccc2)O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl-phenyldiazene?
The InChIKey is OFHPOVRXQPUYBQ-BXGRZLFCSA-N. The full InChI is InChI=1S/C40H58N2O6/c1-23-12-14-30-25(3)33(43-34-21-37(5)18-16-28(23)39(30,34)47-45-37)20-32(42-41-27-10-8-7-9-11-27)36-26(4)31-15-13-24(2)29-17-19-38(6)22-35(44-36)40(29,31)48-46-38/h7-11,23-26,28-36H,12-22H2,1-6H3/b42-41+/t23-,24-,25-,26-,28+,29+,30+,31+,32?,33-,34-,35-,36+,37+,38+,39-,40-/m1/s1.
What are the key properties of 1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl-phenyldiazene?
1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl-phenyldiazene has a molecular weight of 662.91 g/mol, XLogP of 8.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl-phenyldiazene is sourced from PubChem (CID 123140343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).