carbon monoxide;cobalt;[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,7S,9R,10S,11S)-9-[(E)-3-ethylsulfanylprop-2-enyl]-10,11-dihydroxy-2,8-dioxabicyclo[5.4.0]undec-4-yn-3-yl]but-3-enyl] 2,2-dimethylpropanoate

C34H42Co2O14S — CID 11320378

About carbon monoxide;cobalt;[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,7S,9R,10S,11S)-9-[(E)-3-ethylsulfanylprop-2-enyl]-10,11-dihydroxy-2,8-dioxabicyclo[5.4.0]undec-4-yn-3-yl]but-3-enyl] 2,2-dimethylpropanoate

carbon monoxide;cobalt;[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,7S,9R,10S,11S)-9-[(E)-3-ethylsulfanylprop-2-enyl]-10,11-dihydroxy-2,8-dioxabicyclo[5.4.0]undec-4-yn-3-yl]but-3-enyl] 2,2-dimethylpropanoate (PubChem CID 11320378) has the molecular formula C34H42Co2O14S and a molecular weight of 824.63 g/mol. Its IUPAC name is carbon monoxide;cobalt;[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,7S,9R,10S,11S)-9-[(E)-3-ethylsulfanylprop-2-enyl]-10,11-dihydroxy-2,8-dioxabicyclo[5.4.0]undec-4-yn-3-yl]but-3-enyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: carbon monoxide;cobalt;[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,7S,9R,10S,11S)-9-[(E)-3-ethylsulfanylprop-2-enyl]-10,11-dihydroxy-2,8-dioxabicyclo[5.4.0]undec-4-yn-3-yl]but-3-enyl] 2,2-dimethylpropanoate
• PubChem CID: 11320378
• Molecular Formula: C34H42Co2O14S
• Molecular Weight: 824.63 g/mol
• Exact Mass: 824.10
• IUPAC Name: carbon monoxide;cobalt;[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,7S,9R,10S,11S)-9-[(E)-3-ethylsulfanylprop-2-enyl]-10,11-dihydroxy-2,8-dioxabicyclo[5.4.0]undec-4-yn-3-yl]but-3-enyl] 2,2-dimethylpropanoate
• SMILES: CCS/C=C/C[C@H]1O[C@H]2CC#C[C@H](/C=C/[C@@H](COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O[C@@H]2[C@@H](O)[C@@H]1O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
• InChI: InChI=1S/C28H42O8S.6CO.2Co/c1-8-37-16-10-13-20-22(29)23(30)24-21(36-20)12-9-11-18(34-24)14-15-19(35-26(32)28(5,6)7)17-33-25(31)27(2,3)4;6*1-2;;/h10,14-16,18-24,29-30H,8,12-13,17H2,1-7H3;;;;;;;;/b15-14+,16-10+;;;;;;;;/t18-,19+,20-,21+,22-,23+,24+;;;;;;;;/m1......../s1
• InChIKey: SXYYCPGGZYQRSN-RBJDIOPSSA-N
• XLogP: 3.17
• TPSA: 230.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	824.63
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;cobalt;[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,7S,9R,10S,11S)-9-[(E)-3-ethylsulfanylprop-2-enyl]-10,11-dihydroxy-2,8-dioxabicyclo[5.4.0]undec-4-yn-3-yl]but-3-enyl] 2,2-dimethylpropanoate?

The IUPAC name of carbon monoxide;cobalt;[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,7S,9R,10S,11S)-9-[(E)-3-ethylsulfanylprop-2-enyl]-10,11-dihydroxy-2,8-dioxabicyclo[5.4.0]undec-4-yn-3-yl]but-3-enyl] 2,2-dimethylpropanoate (CID 11320378) is carbon monoxide;cobalt;[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,7S,9R,10S,11S)-9-[(E)-3-ethylsulfanylprop-2-enyl]-10,11-dihydroxy-2,8-dioxabicyclo[5.4.0]undec-4-yn-3-yl]but-3-enyl] 2,2-dimethylpropanoate.

What is the SMILES notation for carbon monoxide;cobalt;[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,7S,9R,10S,11S)-9-[(E)-3-ethylsulfanylprop-2-enyl]-10,11-dihydroxy-2,8-dioxabicyclo[5.4.0]undec-4-yn-3-yl]but-3-enyl] 2,2-dimethylpropanoate?

The canonical SMILES for carbon monoxide;cobalt;[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,7S,9R,10S,11S)-9-[(E)-3-ethylsulfanylprop-2-enyl]-10,11-dihydroxy-2,8-dioxabicyclo[5.4.0]undec-4-yn-3-yl]but-3-enyl] 2,2-dimethylpropanoate is CCS/C=C/C[C@H]1O[C@H]2CC#C[C@H](/C=C/[C@@H](COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O[C@@H]2[C@@H](O)[C@@H]1O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co].

What is the InChIKey of carbon monoxide;cobalt;[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,7S,9R,10S,11S)-9-[(E)-3-ethylsulfanylprop-2-enyl]-10,11-dihydroxy-2,8-dioxabicyclo[5.4.0]undec-4-yn-3-yl]but-3-enyl] 2,2-dimethylpropanoate?

The InChIKey is SXYYCPGGZYQRSN-RBJDIOPSSA-N. The full InChI is InChI=1S/C28H42O8S.6CO.2Co/c1-8-37-16-10-13-20-22(29)23(30)24-21(36-20)12-9-11-18(34-24)14-15-19(35-26(32)28(5,6)7)17-33-25(31)27(2,3)4;6*1-2;;/h10,14-16,18-24,29-30H,8,12-13,17H2,1-7H3;;;;;;;;/b15-14+,16-10+;;;;;;;;/t18-,19+,20-,21+,22-,23+,24+;;;;;;;;/m1......../s1.

What are the key properties of carbon monoxide;cobalt;[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,7S,9R,10S,11S)-9-[(E)-3-ethylsulfanylprop-2-enyl]-10,11-dihydroxy-2,8-dioxabicyclo[5.4.0]undec-4-yn-3-yl]but-3-enyl] 2,2-dimethylpropanoate?

carbon monoxide;cobalt;[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,7S,9R,10S,11S)-9-[(E)-3-ethylsulfanylprop-2-enyl]-10,11-dihydroxy-2,8-dioxabicyclo[5.4.0]undec-4-yn-3-yl]but-3-enyl] 2,2-dimethylpropanoate has a molecular weight of 824.63 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbon monoxide;cobalt;[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,7S,9R,10S,11S)-9-[(E)-3-ethylsulfanylprop-2-enyl]-10,11-dihydroxy-2,8-dioxabicyclo[5.4.0]undec-4-yn-3-yl]but-3-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11320378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).