1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 4-ethyl-2-(5-hydroxy-2,2-dimethyl-3-oxopentyl)-2,4-dimethylpentanedioate

C27H46O6 — CID 22944832

IUPAC1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 4-ethyl-2-(5-hydroxy-2,2-dimethyl-3-oxopentyl)-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)CCO)C(=O)OC1CC2CCC1C2)C(=O)OC(C)(C)C
InChIInChI=1S/C27H46O6/c1-9-26(7,23(31)33-24(2,3)4)17-27(8,16-25(5,6)21(29)12-13-28)22(30)32-20-15-18-10-11-19(20)14-18/h18-20,28H,9-17H2,1-8H3
InChIKeyPVUZNEBCCHJVAC-UHFFFAOYSA-N
MW466.66 g/mol
LogP5.24
Rot. Bonds11

About 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 4-ethyl-2-(5-hydroxy-2,2-dimethyl-3-oxopentyl)-2,4-dimethylpentanedioate

1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 4-ethyl-2-(5-hydroxy-2,2-dimethyl-3-oxopentyl)-2,4-dimethylpentanedioate (PubChem CID 22944832) has the molecular formula C27H46O6 and a molecular weight of 466.66 g/mol. Its IUPAC name is 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 4-ethyl-2-(5-hydroxy-2,2-dimethyl-3-oxopentyl)-2,4-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 4-ethyl-2-(5-hydroxy-2,2-dimethyl-3-oxopentyl)-2,4-dimethylpentanedioate
PubChem CID22944832
Molecular FormulaC27H46O6
Molecular Weight466.66 g/mol
Exact Mass466.33
IUPAC Name1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 4-ethyl-2-(5-hydroxy-2,2-dimethyl-3-oxopentyl)-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)CCO)C(=O)OC1CC2CCC1C2)C(=O)OC(C)(C)C
InChIInChI=1S/C27H46O6/c1-9-26(7,23(31)33-24(2,3)4)17-27(8,16-25(5,6)21(29)12-13-28)22(30)32-20-15-18-10-11-19(20)14-18/h18-20,28H,9-17H2,1-8H3
InChIKeyPVUZNEBCCHJVAC-UHFFFAOYSA-N
XLogP5.24
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 4-ethyl-2-(5-hydroxy-2,2-dimethyl-3-oxopentyl)-2,4-dimethylpentanedioate?
The IUPAC name of 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 4-ethyl-2-(5-hydroxy-2,2-dimethyl-3-oxopentyl)-2,4-dimethylpentanedioate (CID 22944832) is 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 4-ethyl-2-(5-hydroxy-2,2-dimethyl-3-oxopentyl)-2,4-dimethylpentanedioate.
What is the SMILES notation for 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 4-ethyl-2-(5-hydroxy-2,2-dimethyl-3-oxopentyl)-2,4-dimethylpentanedioate?
The canonical SMILES for 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 4-ethyl-2-(5-hydroxy-2,2-dimethyl-3-oxopentyl)-2,4-dimethylpentanedioate is CCC(C)(CC(C)(CC(C)(C)C(=O)CCO)C(=O)OC1CC2CCC1C2)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 4-ethyl-2-(5-hydroxy-2,2-dimethyl-3-oxopentyl)-2,4-dimethylpentanedioate?
The InChIKey is PVUZNEBCCHJVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O6/c1-9-26(7,23(31)33-24(2,3)4)17-27(8,16-25(5,6)21(29)12-13-28)22(30)32-20-15-18-10-11-19(20)14-18/h18-20,28H,9-17H2,1-8H3.
What are the key properties of 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 4-ethyl-2-(5-hydroxy-2,2-dimethyl-3-oxopentyl)-2,4-dimethylpentanedioate?
1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 4-ethyl-2-(5-hydroxy-2,2-dimethyl-3-oxopentyl)-2,4-dimethylpentanedioate has a molecular weight of 466.66 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 4-ethyl-2-(5-hydroxy-2,2-dimethyl-3-oxopentyl)-2,4-dimethylpentanedioate is sourced from PubChem (CID 22944832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).