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

C24H30O12 — CID 67756153

IUPAC1-(3-ethyl-5-methyl-4-oxo-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESCCC(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(O)C2O)C(=O)C(C)Cc1ccccc1
InChIInChI=1S/C24H30O12/c1-3-14(15(25)12(2)11-13-7-5-4-6-8-13)9-10-22-16(26)17(27)24(36-22,21(32)33)23(34,20(30)31)18(35-22)19(28)29/h4-8,12,14,16-18,26-27,34H,3,9-11H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyGYIFFXCKAKLKDQ-UHFFFAOYSA-N
MW510.49 g/mol
LogP-0.19
Rot. Bonds11

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

1-(3-ethyl-5-methyl-4-oxo-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 67756153) has the molecular formula C24H30O12 and a molecular weight of 510.49 g/mol. Its IUPAC name is 1-(3-ethyl-5-methyl-4-oxo-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

Compound Name1-(3-ethyl-5-methyl-4-oxo-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
PubChem CID67756153
Molecular FormulaC24H30O12
Molecular Weight510.49 g/mol
Exact Mass510.17
IUPAC Name1-(3-ethyl-5-methyl-4-oxo-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESCCC(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(O)C2O)C(=O)C(C)Cc1ccccc1
InChIInChI=1S/C24H30O12/c1-3-14(15(25)12(2)11-13-7-5-4-6-8-13)9-10-22-16(26)17(27)24(36-22,21(32)33)23(34,20(30)31)18(35-22)19(28)29/h4-8,12,14,16-18,26-27,34H,3,9-11H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyGYIFFXCKAKLKDQ-UHFFFAOYSA-N
XLogP-0.19
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.49
LogP ≤ 5-0.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 1-(3-ethyl-5-methyl-4-oxo-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid with MolForge

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Related Compounds

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
(1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[(Z,5S)-3-(hydroxymethyl)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 162992442
1-[(E)-3,5-dimethyl-6-phenylhex-2-enyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 67905826
1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 19104621
4,6,7-trihydroxy-1-[(E)-3-methyl-4-oxo-6-phenylhex-2-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 67905769
(1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-methoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 10415201
1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-methoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 67755740
(1S,3S,4S,5R,6R,7R)-6-[(4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 162985102
(1S,3S,4S,5R,6R,7R)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 10258692
(1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 10009873
1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 75000763
1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-tetradecoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 75013501

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-5-methyl-4-oxo-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The IUPAC name of 1-(3-ethyl-5-methyl-4-oxo-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 67756153) is 1-(3-ethyl-5-methyl-4-oxo-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.
What is the SMILES notation for 1-(3-ethyl-5-methyl-4-oxo-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The canonical SMILES for 1-(3-ethyl-5-methyl-4-oxo-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is CCC(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 1-(3-ethyl-5-methyl-4-oxo-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The InChIKey is GYIFFXCKAKLKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O12/c1-3-14(15(25)12(2)11-13-7-5-4-6-8-13)9-10-22-16(26)17(27)24(36-22,21(32)33)23(34,20(30)31)18(35-22)19(28)29/h4-8,12,14,16-18,26-27,34H,3,9-11H2,1-2H3,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 1-(3-ethyl-5-methyl-4-oxo-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
1-(3-ethyl-5-methyl-4-oxo-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 510.49 g/mol, XLogP of -0.19, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-5-methyl-4-oxo-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 67756153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).