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

C24H38O7 — CID 14946668

IUPAC(1S,5S)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylic acid
SMILESCC(C)(C)C1=C(C(=O)O)[C@@]2(C(C)(C)C)OC(C(C)(C)C)=C(C(=O)O)[C@@](C(C)(C)C)(O1)O2
InChIInChI=1S/C24H38O7/c1-19(2,3)15-13(17(25)26)23(21(7,8)9)30-16(20(4,5)6)14(18(27)28)24(29-15,31-23)22(10,11)12/h1-12H3,(H,25,26)(H,27,28)/t23-,24-/m1/s1
InChIKeyWUBIEQSDBMKIHD-DNQXCXABSA-N
MW438.56 g/mol
LogP5.32
Rot. Bonds2

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

(1S,5S)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylic acid (PubChem CID 14946668) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is (1S,5S)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylic acid.

Molecular Properties

Compound Name(1S,5S)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylic acid
PubChem CID14946668
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Name(1S,5S)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylic acid
SMILESCC(C)(C)C1=C(C(=O)O)[C@@]2(C(C)(C)C)OC(C(C)(C)C)=C(C(=O)O)[C@@](C(C)(C)C)(O1)O2
InChIInChI=1S/C24H38O7/c1-19(2,3)15-13(17(25)26)23(21(7,8)9)30-16(20(4,5)6)14(18(27)28)24(29-15,31-23)22(10,11)12/h1-12H3,(H,25,26)(H,27,28)/t23-,24-/m1/s1
InChIKeyWUBIEQSDBMKIHD-DNQXCXABSA-N
XLogP5.32
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

diethyl (1S,5S)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate
CID 9498363
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
Diethyl 1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate
CID 11834638
1,3,5,7-Tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylic acid
CID 14946669
(1S,5S)-1,3,5,7-tetratert-butyl-8-methoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid
CID 14946670
(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
Methyl 2-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)-2-methylpropanoate
CID 46910368
diethyl (1S,5R)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate
CID 51020980

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylic acid?
The IUPAC name of (1S,5S)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylic acid (CID 14946668) is (1S,5S)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylic acid.
What is the SMILES notation for (1S,5S)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylic acid?
The canonical SMILES for (1S,5S)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylic acid is CC(C)(C)C1=C(C(=O)O)[C@@]2(C(C)(C)C)OC(C(C)(C)C)=C(C(=O)O)[C@@](C(C)(C)C)(O1)O2.
What is the InChIKey of (1S,5S)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylic acid?
The InChIKey is WUBIEQSDBMKIHD-DNQXCXABSA-N. The full InChI is InChI=1S/C24H38O7/c1-19(2,3)15-13(17(25)26)23(21(7,8)9)30-16(20(4,5)6)14(18(27)28)24(29-15,31-23)22(10,11)12/h1-12H3,(H,25,26)(H,27,28)/t23-,24-/m1/s1.
What are the key properties of (1S,5S)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylic acid?
(1S,5S)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylic acid has a molecular weight of 438.56 g/mol, XLogP of 5.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylic acid is sourced from PubChem (CID 14946668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).