carbon monoxide;cobalt;(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane

C19H20Co2O7S — CID 51022400

IUPACcarbon monoxide;cobalt;(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
SMILESC#CO[C@@H]1C[C@@H]2CC[C@@]1(CSC)C2(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
InChIInChI=1S/C13H20OS.6CO.2Co/c1-5-14-11-8-10-6-7-13(11,9-15-4)12(10,2)3;6*1-2;;/h1,10-11H,6-9H2,2-4H3;;;;;;;;/t10-,11+,13-;;;;;;;;/m0......../s1
InChIKeyPELJSKDMWRQYDO-LJJHBZCSSA-N
MW510.30 g/mol
LogP2.92
Rot. Bonds3

About carbon monoxide;cobalt;(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane

carbon monoxide;cobalt;(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane (PubChem CID 51022400) has the molecular formula C19H20Co2O7S and a molecular weight of 510.30 g/mol. Its IUPAC name is carbon monoxide;cobalt;(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Namecarbon monoxide;cobalt;(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
PubChem CID51022400
Molecular FormulaC19H20Co2O7S
Molecular Weight510.30 g/mol
Exact Mass509.96
IUPAC Namecarbon monoxide;cobalt;(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
SMILESC#CO[C@@H]1C[C@@H]2CC[C@@]1(CSC)C2(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
InChIInChI=1S/C13H20OS.6CO.2Co/c1-5-14-11-8-10-6-7-13(11,9-15-4)12(10,2)3;6*1-2;;/h1,10-11H,6-9H2,2-4H3;;;;;;;;/t10-,11+,13-;;;;;;;;/m0......../s1
InChIKeyPELJSKDMWRQYDO-LJJHBZCSSA-N
XLogP2.92
TPSA128.63 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
CID 51003959
[(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate
CID 15189893
(1R,2R,6S,7S)-4-[[(1R,2R,4S)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-5-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 100929197
(1R,2R,4R)-2-(2,2-diethoxyethylsulfanyl)-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
CID 11013025
(1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane
CID 101328279
(1R,2R,4R)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 12859587
(1S)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 59093744
(1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 174997448
2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl thiocyanate
CID 6581701
(1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11810535
2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane
CID 6451629
(1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane
CID 171803242

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;cobalt;(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane?
The IUPAC name of carbon monoxide;cobalt;(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane (CID 51022400) is carbon monoxide;cobalt;(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for carbon monoxide;cobalt;(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for carbon monoxide;cobalt;(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane is C#CO[C@@H]1C[C@@H]2CC[C@@]1(CSC)C2(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co].
What is the InChIKey of carbon monoxide;cobalt;(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane?
The InChIKey is PELJSKDMWRQYDO-LJJHBZCSSA-N. The full InChI is InChI=1S/C13H20OS.6CO.2Co/c1-5-14-11-8-10-6-7-13(11,9-15-4)12(10,2)3;6*1-2;;/h1,10-11H,6-9H2,2-4H3;;;;;;;;/t10-,11+,13-;;;;;;;;/m0......../s1.
What are the key properties of carbon monoxide;cobalt;(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane?
carbon monoxide;cobalt;(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane has a molecular weight of 510.30 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;cobalt;(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 51022400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).