2-formyl-3-[1-formyl-6-hydroxy-6-(hydroxymethyl)-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1-carboxylic acid

C20H30O6 — CID 162892119

IUPAC2-formyl-3-[1-formyl-6-hydroxy-6-(hydroxymethyl)-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC(C)(C2CCC3CC2(C=O)CC3(O)CO)C1C=O
InChIInChI=1S/C20H30O6/c1-17(6-3-7-18(2,16(24)25)15(17)9-21)14-5-4-13-8-19(14,11-22)10-20(13,26)12-23/h9,11,13-15,23,26H,3-8,10,12H2,1-2H3,(H,24,25)
InChIKeyWUQGYBKYEFNLES-UHFFFAOYSA-N
MW366.45 g/mol
LogP1.81
Rot. Bonds5

About 2-formyl-3-[1-formyl-6-hydroxy-6-(hydroxymethyl)-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1-carboxylic acid

2-formyl-3-[1-formyl-6-hydroxy-6-(hydroxymethyl)-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1-carboxylic acid (PubChem CID 162892119) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-formyl-3-[1-formyl-6-hydroxy-6-(hydroxymethyl)-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-formyl-3-[1-formyl-6-hydroxy-6-(hydroxymethyl)-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1-carboxylic acid
PubChem CID162892119
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name2-formyl-3-[1-formyl-6-hydroxy-6-(hydroxymethyl)-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC(C)(C2CCC3CC2(C=O)CC3(O)CO)C1C=O
InChIInChI=1S/C20H30O6/c1-17(6-3-7-18(2,16(24)25)15(17)9-21)14-5-4-13-8-19(14,11-22)10-20(13,26)12-23/h9,11,13-15,23,26H,3-8,10,12H2,1-2H3,(H,24,25)
InChIKeyWUQGYBKYEFNLES-UHFFFAOYSA-N
XLogP1.81
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-3-[1-formyl-6-hydroxy-6-(hydroxymethyl)-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-formyl-3-[1-formyl-6-hydroxy-6-(hydroxymethyl)-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1-carboxylic acid (CID 162892119) is 2-formyl-3-[1-formyl-6-hydroxy-6-(hydroxymethyl)-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-formyl-3-[1-formyl-6-hydroxy-6-(hydroxymethyl)-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-formyl-3-[1-formyl-6-hydroxy-6-(hydroxymethyl)-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCC(C)(C2CCC3CC2(C=O)CC3(O)CO)C1C=O.
What is the InChIKey of 2-formyl-3-[1-formyl-6-hydroxy-6-(hydroxymethyl)-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is WUQGYBKYEFNLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-17(6-3-7-18(2,16(24)25)15(17)9-21)14-5-4-13-8-19(14,11-22)10-20(13,26)12-23/h9,11,13-15,23,26H,3-8,10,12H2,1-2H3,(H,24,25).
What are the key properties of 2-formyl-3-[1-formyl-6-hydroxy-6-(hydroxymethyl)-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1-carboxylic acid?
2-formyl-3-[1-formyl-6-hydroxy-6-(hydroxymethyl)-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 366.45 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3-[1-formyl-6-hydroxy-6-(hydroxymethyl)-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 162892119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).