diethyl (1R,5R)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate

C28H46O7 — CID 9498359

IUPACdiethyl (1R,5R)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate
SMILESCCOC(=O)C1=C(C(C)(C)C)O[C@]2(C(C)(C)C)O[C@@]1(C(C)(C)C)OC(C(C)(C)C)=C2C(=O)OCC
InChIInChI=1S/C28H46O7/c1-15-31-21(29)17-19(23(3,4)5)33-28(26(12,13)14)18(22(30)32-16-2)20(24(6,7)8)34-27(17,35-28)25(9,10)11/h15-16H2,1-14H3/t27-,28-/m0/s1
InChIKeyACGVLRHQSNEIGM-NSOVKSMOSA-N
MW494.67 g/mol
LogP6.27
Rot. Bonds4

About diethyl (1R,5R)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate

diethyl (1R,5R)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate (PubChem CID 9498359) has the molecular formula C28H46O7 and a molecular weight of 494.67 g/mol. Its IUPAC name is diethyl (1R,5R)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,5R)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate
PubChem CID9498359
Molecular FormulaC28H46O7
Molecular Weight494.67 g/mol
Exact Mass494.32
IUPAC Namediethyl (1R,5R)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate
SMILESCCOC(=O)C1=C(C(C)(C)C)O[C@]2(C(C)(C)C)O[C@@]1(C(C)(C)C)OC(C(C)(C)C)=C2C(=O)OCC
InChIInChI=1S/C28H46O7/c1-15-31-21(29)17-19(23(3,4)5)33-28(26(12,13)14)18(22(30)32-16-2)20(24(6,7)8)34-27(17,35-28)25(9,10)11/h15-16H2,1-14H3/t27-,28-/m0/s1
InChIKeyACGVLRHQSNEIGM-NSOVKSMOSA-N
XLogP6.27
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,5R)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate?
The IUPAC name of diethyl (1R,5R)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate (CID 9498359) is diethyl (1R,5R)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate.
What is the SMILES notation for diethyl (1R,5R)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate?
The canonical SMILES for diethyl (1R,5R)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate is CCOC(=O)C1=C(C(C)(C)C)O[C@]2(C(C)(C)C)O[C@@]1(C(C)(C)C)OC(C(C)(C)C)=C2C(=O)OCC.
What is the InChIKey of diethyl (1R,5R)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate?
The InChIKey is ACGVLRHQSNEIGM-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H46O7/c1-15-31-21(29)17-19(23(3,4)5)33-28(26(12,13)14)18(22(30)32-16-2)20(24(6,7)8)34-27(17,35-28)25(9,10)11/h15-16H2,1-14H3/t27-,28-/m0/s1.
What are the key properties of diethyl (1R,5R)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate?
diethyl (1R,5R)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate has a molecular weight of 494.67 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,5R)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate is sourced from PubChem (CID 9498359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).