(1S,6S)-6-formyl-6-[4-hydroxy-2-(4-hydroxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid

C22H34O5 — CID 59990049

IUPAC(1S,6S)-6-formyl-6-[4-hydroxy-2-(4-hydroxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESCC(C)C1=CC2C[C@@]1(C(=O)O)[C@@](C=O)(C1CC(O)C(C)C1CCCCO)C2
InChIInChI=1S/C22H34O5/c1-13(2)17-8-15-10-21(12-24,22(17,11-15)20(26)27)18-9-19(25)14(3)16(18)6-4-5-7-23/h8,12-16,18-19,23,25H,4-7,9-11H2,1-3H3,(H,26,27)/t14?,15?,16?,18?,19?,21-,22+/m0/s1
InChIKeyWHMLYRCUGFWFRN-UOIQRYNFSA-N
MW378.51 g/mol
LogP3.04
Rot. Bonds8

About (1S,6S)-6-formyl-6-[4-hydroxy-2-(4-hydroxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid

(1S,6S)-6-formyl-6-[4-hydroxy-2-(4-hydroxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid (PubChem CID 59990049) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (1S,6S)-6-formyl-6-[4-hydroxy-2-(4-hydroxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-formyl-6-[4-hydroxy-2-(4-hydroxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
PubChem CID59990049
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(1S,6S)-6-formyl-6-[4-hydroxy-2-(4-hydroxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESCC(C)C1=CC2C[C@@]1(C(=O)O)[C@@](C=O)(C1CC(O)C(C)C1CCCCO)C2
InChIInChI=1S/C22H34O5/c1-13(2)17-8-15-10-21(12-24,22(17,11-15)20(26)27)18-9-19(25)14(3)16(18)6-4-5-7-23/h8,12-16,18-19,23,25H,4-7,9-11H2,1-3H3,(H,26,27)/t14?,15?,16?,18?,19?,21-,22+/m0/s1
InChIKeyWHMLYRCUGFWFRN-UOIQRYNFSA-N
XLogP3.04
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,6S)-6-formyl-6-[4-hydroxy-2-(4-hydroxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-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 (1S,6S)-6-formyl-6-[4-hydroxy-2-(4-hydroxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-formyl-6-[4-hydroxy-2-(4-hydroxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid (CID 59990049) is (1S,6S)-6-formyl-6-[4-hydroxy-2-(4-hydroxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-formyl-6-[4-hydroxy-2-(4-hydroxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-formyl-6-[4-hydroxy-2-(4-hydroxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid is CC(C)C1=CC2C[C@@]1(C(=O)O)[C@@](C=O)(C1CC(O)C(C)C1CCCCO)C2.
What is the InChIKey of (1S,6S)-6-formyl-6-[4-hydroxy-2-(4-hydroxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The InChIKey is WHMLYRCUGFWFRN-UOIQRYNFSA-N. The full InChI is InChI=1S/C22H34O5/c1-13(2)17-8-15-10-21(12-24,22(17,11-15)20(26)27)18-9-19(25)14(3)16(18)6-4-5-7-23/h8,12-16,18-19,23,25H,4-7,9-11H2,1-3H3,(H,26,27)/t14?,15?,16?,18?,19?,21-,22+/m0/s1.
What are the key properties of (1S,6S)-6-formyl-6-[4-hydroxy-2-(4-hydroxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
(1S,6S)-6-formyl-6-[4-hydroxy-2-(4-hydroxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid has a molecular weight of 378.51 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-formyl-6-[4-hydroxy-2-(4-hydroxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid is sourced from PubChem (CID 59990049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).