copper;bis((1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate);hydrate

C24H36CuO15 — CID 18594022

IUPACcopper;bis((1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate);hydrate
SMILESCC1(C)OC[C@@H]2O[C@@]3(C(=O)[O-])OC(C)(C)O[C@H]3[C@@H]2O1.CC1(C)OC[C@@H]2O[C@@]3(C(=O)[O-])OC(C)(C)O[C@H]3[C@@H]2O1.O.[Cu+2]
InChIInChI=1S/2C12H18O7.Cu.H2O/c2*1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8;;/h2*6-8H,5H2,1-4H3,(H,13,14);;1H2/q;;+2;/p-2/t2*6-,7+,8-,12+;;/m00../s1
InChIKeyWIMFJQISUAMHIV-BYWHCLASSA-L
MW628.08 g/mol
LogP-2.56
Rot. Bonds2

About copper;bis((1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate);hydrate

copper;bis((1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate);hydrate (PubChem CID 18594022) has the molecular formula C24H36CuO15 and a molecular weight of 628.08 g/mol. Its IUPAC name is copper;bis((1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate);hydrate.

Molecular Properties

Compound Namecopper;bis((1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate);hydrate
PubChem CID18594022
Molecular FormulaC24H36CuO15
Molecular Weight628.08 g/mol
Exact Mass627.14
IUPAC Namecopper;bis((1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate);hydrate
SMILESCC1(C)OC[C@@H]2O[C@@]3(C(=O)[O-])OC(C)(C)O[C@H]3[C@@H]2O1.CC1(C)OC[C@@H]2O[C@@]3(C(=O)[O-])OC(C)(C)O[C@H]3[C@@H]2O1.O.[Cu+2]
InChIInChI=1S/2C12H18O7.Cu.H2O/c2*1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8;;/h2*6-8H,5H2,1-4H3,(H,13,14);;1H2/q;;+2;/p-2/t2*6-,7+,8-,12+;;/m00../s1
InChIKeyWIMFJQISUAMHIV-BYWHCLASSA-L
XLogP-2.56
TPSA204.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.08
LogP ≤ 5-2.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze copper;bis((1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate);hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;bis((1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate);hydrate?
The IUPAC name of copper;bis((1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate);hydrate (CID 18594022) is copper;bis((1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate);hydrate.
What is the SMILES notation for copper;bis((1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate);hydrate?
The canonical SMILES for copper;bis((1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate);hydrate is CC1(C)OC[C@@H]2O[C@@]3(C(=O)[O-])OC(C)(C)O[C@H]3[C@@H]2O1.CC1(C)OC[C@@H]2O[C@@]3(C(=O)[O-])OC(C)(C)O[C@H]3[C@@H]2O1.O.[Cu+2].
What is the InChIKey of copper;bis((1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate);hydrate?
The InChIKey is WIMFJQISUAMHIV-BYWHCLASSA-L. The full InChI is InChI=1S/2C12H18O7.Cu.H2O/c2*1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8;;/h2*6-8H,5H2,1-4H3,(H,13,14);;1H2/q;;+2;/p-2/t2*6-,7+,8-,12+;;/m00../s1.
What are the key properties of copper;bis((1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate);hydrate?
copper;bis((1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate);hydrate has a molecular weight of 628.08 g/mol, XLogP of -2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis((1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate);hydrate is sourced from PubChem (CID 18594022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).