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

C24H38O5 — CID 59990028

IUPAC(1S,6S)-6-formyl-6-[4-methoxy-2-(4-methoxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESCOCCCCC1C(C)C(OC)CC1[C@@]1(C=O)CC2C=C(C(C)C)[C@@]1(C(=O)O)C2
InChIInChI=1S/C24H38O5/c1-15(2)19-10-17-12-23(14-25,24(19,13-17)22(26)27)20-11-21(29-5)16(3)18(20)8-6-7-9-28-4/h10,14-18,20-21H,6-9,11-13H2,1-5H3,(H,26,27)/t16?,17?,18?,20?,21?,23-,24+/m0/s1
InChIKeyLKHLBRZJKKGYFH-GWQUYOOKSA-N
MW406.56 g/mol
LogP4.35
Rot. Bonds10

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

(1S,6S)-6-formyl-6-[4-methoxy-2-(4-methoxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid (PubChem CID 59990028) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is (1S,6S)-6-formyl-6-[4-methoxy-2-(4-methoxybutyl)-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-methoxy-2-(4-methoxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
PubChem CID59990028
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name(1S,6S)-6-formyl-6-[4-methoxy-2-(4-methoxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESCOCCCCC1C(C)C(OC)CC1[C@@]1(C=O)CC2C=C(C(C)C)[C@@]1(C(=O)O)C2
InChIInChI=1S/C24H38O5/c1-15(2)19-10-17-12-23(14-25,24(19,13-17)22(26)27)20-11-21(29-5)16(3)18(20)8-6-7-9-28-4/h10,14-18,20-21H,6-9,11-13H2,1-5H3,(H,26,27)/t16?,17?,18?,20?,21?,23-,24+/m0/s1
InChIKeyLKHLBRZJKKGYFH-GWQUYOOKSA-N
XLogP4.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.35
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-formyl-6-[4-methoxy-2-(4-methoxybutyl)-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-methoxy-2-(4-methoxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid (CID 59990028) is (1S,6S)-6-formyl-6-[4-methoxy-2-(4-methoxybutyl)-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-methoxy-2-(4-methoxybutyl)-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-methoxy-2-(4-methoxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid is COCCCCC1C(C)C(OC)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-[4-methoxy-2-(4-methoxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The InChIKey is LKHLBRZJKKGYFH-GWQUYOOKSA-N. The full InChI is InChI=1S/C24H38O5/c1-15(2)19-10-17-12-23(14-25,24(19,13-17)22(26)27)20-11-21(29-5)16(3)18(20)8-6-7-9-28-4/h10,14-18,20-21H,6-9,11-13H2,1-5H3,(H,26,27)/t16?,17?,18?,20?,21?,23-,24+/m0/s1.
What are the key properties of (1S,6S)-6-formyl-6-[4-methoxy-2-(4-methoxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
(1S,6S)-6-formyl-6-[4-methoxy-2-(4-methoxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid has a molecular weight of 406.56 g/mol, XLogP of 4.35, 10 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-[4-methoxy-2-(4-methoxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid is sourced from PubChem (CID 59990028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).