(1S,5S)-1,3,5,7-tetratert-butyl-8-ethoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid

C26H42O7 — CID 14946671

IUPAC(1S,5S)-1,3,5,7-tetratert-butyl-8-ethoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid
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)O
InChIInChI=1S/C26H42O7/c1-14-30-20(29)16-18(22(5,6)7)32-25(23(8,9)10)15(19(27)28)17(21(2,3)4)31-26(16,33-25)24(11,12)13/h14H2,1-13H3,(H,27,28)/t25-,26-/m1/s1
InChIKeyDLJYAGQUDOTKAD-CLJLJLNGSA-N
MW466.62 g/mol
LogP5.80
Rot. Bonds3

About (1S,5S)-1,3,5,7-tetratert-butyl-8-ethoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid

(1S,5S)-1,3,5,7-tetratert-butyl-8-ethoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid (PubChem CID 14946671) has the molecular formula C26H42O7 and a molecular weight of 466.62 g/mol. Its IUPAC name is (1S,5S)-1,3,5,7-tetratert-butyl-8-ethoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,5S)-1,3,5,7-tetratert-butyl-8-ethoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid
PubChem CID14946671
Molecular FormulaC26H42O7
Molecular Weight466.62 g/mol
Exact Mass466.29
IUPAC Name(1S,5S)-1,3,5,7-tetratert-butyl-8-ethoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid
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)O
InChIInChI=1S/C26H42O7/c1-14-30-20(29)16-18(22(5,6)7)32-25(23(8,9)10)15(19(27)28)17(21(2,3)4)31-26(16,33-25)24(11,12)13/h14H2,1-13H3,(H,27,28)/t25-,26-/m1/s1
InChIKeyDLJYAGQUDOTKAD-CLJLJLNGSA-N
XLogP5.80
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,5S)-1,3,5,7-tetratert-butyl-8-ethoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,3,5,7-tetratert-butyl-8-ethoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid?
The IUPAC name of (1S,5S)-1,3,5,7-tetratert-butyl-8-ethoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid (CID 14946671) is (1S,5S)-1,3,5,7-tetratert-butyl-8-ethoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid.
What is the SMILES notation for (1S,5S)-1,3,5,7-tetratert-butyl-8-ethoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid?
The canonical SMILES for (1S,5S)-1,3,5,7-tetratert-butyl-8-ethoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid 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)O.
What is the InChIKey of (1S,5S)-1,3,5,7-tetratert-butyl-8-ethoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid?
The InChIKey is DLJYAGQUDOTKAD-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H42O7/c1-14-30-20(29)16-18(22(5,6)7)32-25(23(8,9)10)15(19(27)28)17(21(2,3)4)31-26(16,33-25)24(11,12)13/h14H2,1-13H3,(H,27,28)/t25-,26-/m1/s1.
What are the key properties of (1S,5S)-1,3,5,7-tetratert-butyl-8-ethoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid?
(1S,5S)-1,3,5,7-tetratert-butyl-8-ethoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid has a molecular weight of 466.62 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,3,5,7-tetratert-butyl-8-ethoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid is sourced from PubChem (CID 14946671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).