ethyl (2S,3R)-3-diphenylphosphanyl-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(gold(1+));dichloride

C29H30Au2Cl2O2P2 — CID 10170117

IUPACethyl (2S,3R)-3-diphenylphosphanyl-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(gold(1+));dichloride
SMILESCCOC(=O)[C@H]1C2C(C)=C(C)C([C@@H]1P(c1ccccc1)c1ccccc1)P2c1ccccc1.[Au+].[Au+].[Cl-].[Cl-]
InChIInChI=1S/C29H30O2P2.2Au.2ClH/c1-4-31-29(30)25-26-20(2)21(3)27(33(26)24-18-12-7-13-19-24)28(25)32(22-14-8-5-9-15-22)23-16-10-6-11-17-23;;;;/h5-19,25-28H,4H2,1-3H3;;;2*1H/q;2*+1;;/p-2/t25-,26?,27?,28+,33?;;;;/m0..../s1
InChIKeyPMOBMXOZFBSICE-WSAMXJJASA-L
MW937.34 g/mol
LogP-0.42
Rot. Bonds6

About ethyl (2S,3R)-3-diphenylphosphanyl-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(gold(1+));dichloride

ethyl (2S,3R)-3-diphenylphosphanyl-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(gold(1+));dichloride (PubChem CID 10170117) has the molecular formula C29H30Au2Cl2O2P2 and a molecular weight of 937.34 g/mol. Its IUPAC name is ethyl (2S,3R)-3-diphenylphosphanyl-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(gold(1+));dichloride.

Molecular Properties

Compound Nameethyl (2S,3R)-3-diphenylphosphanyl-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(gold(1+));dichloride
PubChem CID10170117
Molecular FormulaC29H30Au2Cl2O2P2
Molecular Weight937.34 g/mol
Exact Mass936.04
IUPAC Nameethyl (2S,3R)-3-diphenylphosphanyl-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(gold(1+));dichloride
SMILESCCOC(=O)[C@H]1C2C(C)=C(C)C([C@@H]1P(c1ccccc1)c1ccccc1)P2c1ccccc1.[Au+].[Au+].[Cl-].[Cl-]
InChIInChI=1S/C29H30O2P2.2Au.2ClH/c1-4-31-29(30)25-26-20(2)21(3)27(33(26)24-18-12-7-13-19-24)28(25)32(22-14-8-5-9-15-22)23-16-10-6-11-17-23;;;;/h5-19,25-28H,4H2,1-3H3;;;2*1H/q;2*+1;;/p-2/t25-,26?,27?,28+,33?;;;;/m0..../s1
InChIKeyPMOBMXOZFBSICE-WSAMXJJASA-L
XLogP-0.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500937.34
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3S)-3-diphenylphosphanyl-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(gold(1+));dichloride
CID 10213243
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
[(1S,2R,4S,7S)-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane
CID 11787670
ethyl (1aR,7aS)-1a,2,7,7a-tetrahydro-1H-cyclopropa[b]naphthalene-1-carboxylate
CID 10488912
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate
CID 101038851
ethyl 3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 89462859
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
ethyl (1S,2S,3R)-2-(hydrazinecarbonyl)-3-(phenylcarbamoyl)cyclopropane-1-carboxylate
CID 11876592
ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 153306997
ethyl 3-phenyl-2H-azirine-2-carboxylate
CID 570795
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-diphenylphosphanyl-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(gold(1+));dichloride?
The IUPAC name of ethyl (2S,3R)-3-diphenylphosphanyl-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(gold(1+));dichloride (CID 10170117) is ethyl (2S,3R)-3-diphenylphosphanyl-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(gold(1+));dichloride.
What is the SMILES notation for ethyl (2S,3R)-3-diphenylphosphanyl-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(gold(1+));dichloride?
The canonical SMILES for ethyl (2S,3R)-3-diphenylphosphanyl-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(gold(1+));dichloride is CCOC(=O)[C@H]1C2C(C)=C(C)C([C@@H]1P(c1ccccc1)c1ccccc1)P2c1ccccc1.[Au+].[Au+].[Cl-].[Cl-].
What is the InChIKey of ethyl (2S,3R)-3-diphenylphosphanyl-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(gold(1+));dichloride?
The InChIKey is PMOBMXOZFBSICE-WSAMXJJASA-L. The full InChI is InChI=1S/C29H30O2P2.2Au.2ClH/c1-4-31-29(30)25-26-20(2)21(3)27(33(26)24-18-12-7-13-19-24)28(25)32(22-14-8-5-9-15-22)23-16-10-6-11-17-23;;;;/h5-19,25-28H,4H2,1-3H3;;;2*1H/q;2*+1;;/p-2/t25-,26?,27?,28+,33?;;;;/m0..../s1.
What are the key properties of ethyl (2S,3R)-3-diphenylphosphanyl-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(gold(1+));dichloride?
ethyl (2S,3R)-3-diphenylphosphanyl-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(gold(1+));dichloride has a molecular weight of 937.34 g/mol, XLogP of -0.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-diphenylphosphanyl-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(gold(1+));dichloride is sourced from PubChem (CID 10170117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).