3,4,5-trihydroxy-6-[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethoxy]oxane-2-carboxylic acid

C23H32O9 — CID 171115071

IUPAC3,4,5-trihydroxy-6-[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethoxy]oxane-2-carboxylic acid
SMILESCC1CC(OC(=O)C(OC2OC(C(=O)O)C(O)C(O)C2O)c2ccccc2)CC(C)(C)C1
InChIInChI=1S/C23H32O9/c1-12-9-14(11-23(2,3)10-12)30-21(29)18(13-7-5-4-6-8-13)31-22-17(26)15(24)16(25)19(32-22)20(27)28/h4-8,12,14-19,22,24-26H,9-11H2,1-3H3,(H,27,28)
InChIKeyZMQJAVLVCRSJFB-UHFFFAOYSA-N
MW452.50 g/mol
LogP1.39
Rot. Bonds6

About 3,4,5-trihydroxy-6-[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethoxy]oxane-2-carboxylic acid (PubChem CID 171115071) has the molecular formula C23H32O9 and a molecular weight of 452.50 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethoxy]oxane-2-carboxylic acid
PubChem CID171115071
Molecular FormulaC23H32O9
Molecular Weight452.50 g/mol
Exact Mass452.20
IUPAC Name3,4,5-trihydroxy-6-[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethoxy]oxane-2-carboxylic acid
SMILESCC1CC(OC(=O)C(OC2OC(C(=O)O)C(O)C(O)C2O)c2ccccc2)CC(C)(C)C1
InChIInChI=1S/C23H32O9/c1-12-9-14(11-23(2,3)10-12)30-21(29)18(13-7-5-4-6-8-13)31-22-17(26)15(24)16(25)19(32-22)20(27)28/h4-8,12,14-19,22,24-26H,9-11H2,1-3H3,(H,27,28)
InChIKeyZMQJAVLVCRSJFB-UHFFFAOYSA-N
XLogP1.39
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3,4,5-trihydroxy-6-[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethoxy]oxane-2-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 3,4,5-trihydroxy-6-[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethoxy]oxane-2-carboxylic acid (CID 171115071) is 3,4,5-trihydroxy-6-[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethoxy]oxane-2-carboxylic acid is CC1CC(OC(=O)C(OC2OC(C(=O)O)C(O)C(O)C2O)c2ccccc2)CC(C)(C)C1.
What is the InChIKey of 3,4,5-trihydroxy-6-[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethoxy]oxane-2-carboxylic acid?
The InChIKey is ZMQJAVLVCRSJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O9/c1-12-9-14(11-23(2,3)10-12)30-21(29)18(13-7-5-4-6-8-13)31-22-17(26)15(24)16(25)19(32-22)20(27)28/h4-8,12,14-19,22,24-26H,9-11H2,1-3H3,(H,27,28).
What are the key properties of 3,4,5-trihydroxy-6-[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethoxy]oxane-2-carboxylic acid has a molecular weight of 452.50 g/mol, XLogP of 1.39, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 171115071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).