zinc bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate)

C40H58O4Zn — CID 22146572

IUPACzinc bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate)
SMILESCC(C)C1=CC2=CCC3C(C)(C(=O)[O-])CCCC3(C)C2CC1.CC(C)C1=CC2=CCC3C(C)(C(=O)[O-])CCCC3(C)C2CC1.[Zn+2]
InChIInChI=1S/2C20H30O2.Zn/c2*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h2*7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;;+2/p-2
InChIKeyMXODCLTZTIFYDV-UHFFFAOYSA-L
MW668.29 g/mol
LogP7.74
Rot. Bonds4

About zinc bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate)

zinc bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate) (PubChem CID 22146572) has the molecular formula C40H58O4Zn and a molecular weight of 668.29 g/mol. Its IUPAC name is zinc bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate).

Molecular Properties

Compound Namezinc bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate)
PubChem CID22146572
Molecular FormulaC40H58O4Zn
Molecular Weight668.29 g/mol
Exact Mass666.36
IUPAC Namezinc bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate)
SMILESCC(C)C1=CC2=CCC3C(C)(C(=O)[O-])CCCC3(C)C2CC1.CC(C)C1=CC2=CCC3C(C)(C(=O)[O-])CCCC3(C)C2CC1.[Zn+2]
InChIInChI=1S/2C20H30O2.Zn/c2*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h2*7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;;+2/p-2
InChIKeyMXODCLTZTIFYDV-UHFFFAOYSA-L
XLogP7.74
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.29
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate)?
The IUPAC name of zinc bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate) (CID 22146572) is zinc bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate).
What is the SMILES notation for zinc bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate)?
The canonical SMILES for zinc bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate) is CC(C)C1=CC2=CCC3C(C)(C(=O)[O-])CCCC3(C)C2CC1.CC(C)C1=CC2=CCC3C(C)(C(=O)[O-])CCCC3(C)C2CC1.[Zn+2].
What is the InChIKey of zinc bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate)?
The InChIKey is MXODCLTZTIFYDV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H30O2.Zn/c2*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h2*7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;;+2/p-2.
What are the key properties of zinc bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate)?
zinc bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate) has a molecular weight of 668.29 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate) is sourced from PubChem (CID 22146572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).