(1S,6S)-6-formyl-6-[3-methyl-4-propoxy-2-(4-propoxybutyl)cyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid

C28H46O5 — CID 59990063

IUPAC(1S,6S)-6-formyl-6-[3-methyl-4-propoxy-2-(4-propoxybutyl)cyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESCCCOCCCCC1C(C)C(OCCC)CC1[C@@]1(C=O)CC2C=C(C(C)C)[C@@]1(C(=O)O)C2
InChIInChI=1S/C28H46O5/c1-6-11-32-13-9-8-10-22-20(5)25(33-12-7-2)15-24(22)27(18-29)16-21-14-23(19(3)4)28(27,17-21)26(30)31/h14,18-22,24-25H,6-13,15-17H2,1-5H3,(H,30,31)/t20?,21?,22?,24?,25?,27-,28+/m0/s1
InChIKeyBPLBMXZEPLFVGV-HCIBCSRISA-N
MW462.67 g/mol
LogP5.91
Rot. Bonds14

About (1S,6S)-6-formyl-6-[3-methyl-4-propoxy-2-(4-propoxybutyl)cyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid

(1S,6S)-6-formyl-6-[3-methyl-4-propoxy-2-(4-propoxybutyl)cyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid (PubChem CID 59990063) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is (1S,6S)-6-formyl-6-[3-methyl-4-propoxy-2-(4-propoxybutyl)cyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-formyl-6-[3-methyl-4-propoxy-2-(4-propoxybutyl)cyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
PubChem CID59990063
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name(1S,6S)-6-formyl-6-[3-methyl-4-propoxy-2-(4-propoxybutyl)cyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESCCCOCCCCC1C(C)C(OCCC)CC1[C@@]1(C=O)CC2C=C(C(C)C)[C@@]1(C(=O)O)C2
InChIInChI=1S/C28H46O5/c1-6-11-32-13-9-8-10-22-20(5)25(33-12-7-2)15-24(22)27(18-29)16-21-14-23(19(3)4)28(27,17-21)26(30)31/h14,18-22,24-25H,6-13,15-17H2,1-5H3,(H,30,31)/t20?,21?,22?,24?,25?,27-,28+/m0/s1
InChIKeyBPLBMXZEPLFVGV-HCIBCSRISA-N
XLogP5.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 55.91
H-Bond Donors ≤ 51
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-[3-methyl-4-propoxy-2-(4-propoxybutyl)cyclopentyl]-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-[3-methyl-4-propoxy-2-(4-propoxybutyl)cyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-formyl-6-[3-methyl-4-propoxy-2-(4-propoxybutyl)cyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid (CID 59990063) is (1S,6S)-6-formyl-6-[3-methyl-4-propoxy-2-(4-propoxybutyl)cyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-formyl-6-[3-methyl-4-propoxy-2-(4-propoxybutyl)cyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-formyl-6-[3-methyl-4-propoxy-2-(4-propoxybutyl)cyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid is CCCOCCCCC1C(C)C(OCCC)CC1[C@@]1(C=O)CC2C=C(C(C)C)[C@@]1(C(=O)O)C2.
What is the InChIKey of (1S,6S)-6-formyl-6-[3-methyl-4-propoxy-2-(4-propoxybutyl)cyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The InChIKey is BPLBMXZEPLFVGV-HCIBCSRISA-N. The full InChI is InChI=1S/C28H46O5/c1-6-11-32-13-9-8-10-22-20(5)25(33-12-7-2)15-24(22)27(18-29)16-21-14-23(19(3)4)28(27,17-21)26(30)31/h14,18-22,24-25H,6-13,15-17H2,1-5H3,(H,30,31)/t20?,21?,22?,24?,25?,27-,28+/m0/s1.
What are the key properties of (1S,6S)-6-formyl-6-[3-methyl-4-propoxy-2-(4-propoxybutyl)cyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
(1S,6S)-6-formyl-6-[3-methyl-4-propoxy-2-(4-propoxybutyl)cyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid has a molecular weight of 462.67 g/mol, XLogP of 5.91, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-formyl-6-[3-methyl-4-propoxy-2-(4-propoxybutyl)cyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid is sourced from PubChem (CID 59990063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).