4,6,7-trihydroxy-1-(4-hydroxy-3,5-dimethyl-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

C23H30O12 — CID 67755352

IUPAC4,6,7-trihydroxy-1-(4-hydroxy-3,5-dimethyl-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESCC(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(O)C2O)C(O)C(C)Cc1ccccc1
InChIInChI=1S/C23H30O12/c1-11(14(24)12(2)10-13-6-4-3-5-7-13)8-9-21-15(25)16(26)23(35-21,20(31)32)22(33,19(29)30)17(34-21)18(27)28/h3-7,11-12,14-17,24-26,33H,8-10H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyBEMCKMMIOXGFEF-UHFFFAOYSA-N
MW498.48 g/mol
LogP-0.79
Rot. Bonds10

About 4,6,7-trihydroxy-1-(4-hydroxy-3,5-dimethyl-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

4,6,7-trihydroxy-1-(4-hydroxy-3,5-dimethyl-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 67755352) has the molecular formula C23H30O12 and a molecular weight of 498.48 g/mol. Its IUPAC name is 4,6,7-trihydroxy-1-(4-hydroxy-3,5-dimethyl-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

Compound Name4,6,7-trihydroxy-1-(4-hydroxy-3,5-dimethyl-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
PubChem CID67755352
Molecular FormulaC23H30O12
Molecular Weight498.48 g/mol
Exact Mass498.17
IUPAC Name4,6,7-trihydroxy-1-(4-hydroxy-3,5-dimethyl-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESCC(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(O)C2O)C(O)C(C)Cc1ccccc1
InChIInChI=1S/C23H30O12/c1-11(14(24)12(2)10-13-6-4-3-5-7-13)8-9-21-15(25)16(26)23(35-21,20(31)32)22(33,19(29)30)17(34-21)18(27)28/h3-7,11-12,14-17,24-26,33H,8-10H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyBEMCKMMIOXGFEF-UHFFFAOYSA-N
XLogP-0.79
TPSA211.28 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 5-0.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4,6,7-trihydroxy-1-(4-hydroxy-3,5-dimethyl-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The IUPAC name of 4,6,7-trihydroxy-1-(4-hydroxy-3,5-dimethyl-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 67755352) is 4,6,7-trihydroxy-1-(4-hydroxy-3,5-dimethyl-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.
What is the SMILES notation for 4,6,7-trihydroxy-1-(4-hydroxy-3,5-dimethyl-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The canonical SMILES for 4,6,7-trihydroxy-1-(4-hydroxy-3,5-dimethyl-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is CC(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(O)C2O)C(O)C(C)Cc1ccccc1.
What is the InChIKey of 4,6,7-trihydroxy-1-(4-hydroxy-3,5-dimethyl-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The InChIKey is BEMCKMMIOXGFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O12/c1-11(14(24)12(2)10-13-6-4-3-5-7-13)8-9-21-15(25)16(26)23(35-21,20(31)32)22(33,19(29)30)17(34-21)18(27)28/h3-7,11-12,14-17,24-26,33H,8-10H2,1-2H3,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 4,6,7-trihydroxy-1-(4-hydroxy-3,5-dimethyl-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
4,6,7-trihydroxy-1-(4-hydroxy-3,5-dimethyl-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 498.48 g/mol, XLogP of -0.79, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-trihydroxy-1-(4-hydroxy-3,5-dimethyl-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 67755352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).