triphenyl-[8-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoctyl]phosphanium

C46H60O3P+ — CID 122180229

IUPACtriphenyl-[8-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoctyl]phosphanium
SMILESC[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)(CC1=O)C2
InChIInChI=1S/C46H60O3P/c1-43-30-26-40-44(2)28-19-29-45(3,39(44)27-31-46(40,35-43)34-41(43)47)42(48)49-32-17-6-4-5-7-18-33-50(36-20-11-8-12-21-36,37-22-13-9-14-23-37)38-24-15-10-16-25-38/h8-16,20-25,39-40H,4-7,17-19,26-35H2,1-3H3/q+1/t39-,40-,43-,44+,45+,46-/m0/s1
InChIKeyJDULWSGGWIVMDW-JVSOITSBSA-N
MW691.96 g/mol
LogP10.24
Rot. Bonds13

About triphenyl-[8-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoctyl]phosphanium

triphenyl-[8-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoctyl]phosphanium (PubChem CID 122180229) has the molecular formula C46H60O3P+ and a molecular weight of 691.96 g/mol. Its IUPAC name is triphenyl-[8-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoctyl]phosphanium.

Molecular Properties

Compound Nametriphenyl-[8-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoctyl]phosphanium
PubChem CID122180229
Molecular FormulaC46H60O3P+
Molecular Weight691.96 g/mol
Exact Mass691.43
IUPAC Nametriphenyl-[8-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoctyl]phosphanium
SMILESC[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)(CC1=O)C2
InChIInChI=1S/C46H60O3P/c1-43-30-26-40-44(2)28-19-29-45(3,39(44)27-31-46(40,35-43)34-41(43)47)42(48)49-32-17-6-4-5-7-18-33-50(36-20-11-8-12-21-36,37-22-13-9-14-23-37)38-24-15-10-16-25-38/h8-16,20-25,39-40H,4-7,17-19,26-35H2,1-3H3/q+1/t39-,40-,43-,44+,45+,46-/m0/s1
InChIKeyJDULWSGGWIVMDW-JVSOITSBSA-N
XLogP10.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.96
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze triphenyl-[8-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoctyl]phosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of triphenyl-[8-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoctyl]phosphanium?
The IUPAC name of triphenyl-[8-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoctyl]phosphanium (CID 122180229) is triphenyl-[8-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoctyl]phosphanium.
What is the SMILES notation for triphenyl-[8-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoctyl]phosphanium?
The canonical SMILES for triphenyl-[8-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoctyl]phosphanium is C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)(CC1=O)C2.
What is the InChIKey of triphenyl-[8-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoctyl]phosphanium?
The InChIKey is JDULWSGGWIVMDW-JVSOITSBSA-N. The full InChI is InChI=1S/C46H60O3P/c1-43-30-26-40-44(2)28-19-29-45(3,39(44)27-31-46(40,35-43)34-41(43)47)42(48)49-32-17-6-4-5-7-18-33-50(36-20-11-8-12-21-36,37-22-13-9-14-23-37)38-24-15-10-16-25-38/h8-16,20-25,39-40H,4-7,17-19,26-35H2,1-3H3/q+1/t39-,40-,43-,44+,45+,46-/m0/s1.
What are the key properties of triphenyl-[8-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoctyl]phosphanium?
triphenyl-[8-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoctyl]phosphanium has a molecular weight of 691.96 g/mol, XLogP of 10.24, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-[8-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoctyl]phosphanium is sourced from PubChem (CID 122180229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).