[2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2-methylpentanoate

C21H31NO6 — CID 91095734

IUPAC[2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2-methylpentanoate
SMILESCCCC(C)(C(=O)OCC(=O)OC1C2CC3C1OC(O)C3(C#N)C2)C(C)(C)C
InChIInChI=1S/C21H31NO6/c1-6-7-20(5,19(2,3)4)17(24)26-10-14(23)27-15-12-8-13-16(15)28-18(25)21(13,9-12)11-22/h12-13,15-16,18,25H,6-10H2,1-5H3
InChIKeyWVUWMSZHMJZJTA-UHFFFAOYSA-N
MW393.48 g/mol
LogP2.56
Rot. Bonds6

About [2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2-methylpentanoate

[2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2-methylpentanoate (PubChem CID 91095734) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is [2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2-methylpentanoate.

Molecular Properties

Compound Name[2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2-methylpentanoate
PubChem CID91095734
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name[2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2-methylpentanoate
SMILESCCCC(C)(C(=O)OCC(=O)OC1C2CC3C1OC(O)C3(C#N)C2)C(C)(C)C
InChIInChI=1S/C21H31NO6/c1-6-7-20(5,19(2,3)4)17(24)26-10-14(23)27-15-12-8-13-16(15)28-18(25)21(13,9-12)11-22/h12-13,15-16,18,25H,6-10H2,1-5H3
InChIKeyWVUWMSZHMJZJTA-UHFFFAOYSA-N
XLogP2.56
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2-methylpentanoate?
The IUPAC name of [2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2-methylpentanoate (CID 91095734) is [2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2-methylpentanoate.
What is the SMILES notation for [2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2-methylpentanoate?
The canonical SMILES for [2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2-methylpentanoate is CCCC(C)(C(=O)OCC(=O)OC1C2CC3C1OC(O)C3(C#N)C2)C(C)(C)C.
What is the InChIKey of [2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2-methylpentanoate?
The InChIKey is WVUWMSZHMJZJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c1-6-7-20(5,19(2,3)4)17(24)26-10-14(23)27-15-12-8-13-16(15)28-18(25)21(13,9-12)11-22/h12-13,15-16,18,25H,6-10H2,1-5H3.
What are the key properties of [2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2-methylpentanoate?
[2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2-methylpentanoate has a molecular weight of 393.48 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2-methylpentanoate is sourced from PubChem (CID 91095734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).