cis-methyl (1S,2R)-1-[(1E,8E)-deca-1,8-dienyl]-2-[(4-methoxyphenyl)methoxymethyl]-5-oxocyclopentane-1-carboxylate

C26H36O5 — CID 11154592

IUPACcis-methyl (1S,2R)-1-[(1E,8E)-deca-1,8-dienyl]-2-[(4-methoxyphenyl)methoxymethyl]-5-oxocyclopentane-1-carboxylate
SMILESC/C=C/CCCCC/C=C/[C@@]1(C(=O)OC)C(=O)CC[C@H]1COCc1ccc(OC)cc1
InChIInChI=1S/C26H36O5/c1-4-5-6-7-8-9-10-11-18-26(25(28)30-3)22(14-17-24(26)27)20-31-19-21-12-15-23(29-2)16-13-21/h4-5,11-13,15-16,18,22H,6-10,14,17,19-20H2,1-3H3/b5-4+,18-11+/t22-,26-/m0/s1
InChIKeyQJNNQGMXRDHZKR-HOHGMLGGSA-N
MW428.57 g/mol
LogP5.43
Rot. Bonds13

About cis-methyl (1S,2R)-1-[(1E,8E)-deca-1,8-dienyl]-2-[(4-methoxyphenyl)methoxymethyl]-5-oxocyclopentane-1-carboxylate

cis-methyl (1S,2R)-1-[(1E,8E)-deca-1,8-dienyl]-2-[(4-methoxyphenyl)methoxymethyl]-5-oxocyclopentane-1-carboxylate (PubChem CID 11154592) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is cis-methyl (1S,2R)-1-[(1E,8E)-deca-1,8-dienyl]-2-[(4-methoxyphenyl)methoxymethyl]-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-1-[(1E,8E)-deca-1,8-dienyl]-2-[(4-methoxyphenyl)methoxymethyl]-5-oxocyclopentane-1-carboxylate
PubChem CID11154592
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Namecis-methyl (1S,2R)-1-[(1E,8E)-deca-1,8-dienyl]-2-[(4-methoxyphenyl)methoxymethyl]-5-oxocyclopentane-1-carboxylate
SMILESC/C=C/CCCCC/C=C/[C@@]1(C(=O)OC)C(=O)CC[C@H]1COCc1ccc(OC)cc1
InChIInChI=1S/C26H36O5/c1-4-5-6-7-8-9-10-11-18-26(25(28)30-3)22(14-17-24(26)27)20-31-19-21-12-15-23(29-2)16-13-21/h4-5,11-13,15-16,18,22H,6-10,14,17,19-20H2,1-3H3/b5-4+,18-11+/t22-,26-/m0/s1
InChIKeyQJNNQGMXRDHZKR-HOHGMLGGSA-N
XLogP5.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cis-methyl (1S,2R)-1-[(1E,8E)-deca-1,8-dienyl]-2-[(4-methoxyphenyl)methoxymethyl]-5-oxocyclopentane-1-carboxylate 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 cis-methyl (1S,2R)-1-[(1E,8E)-deca-1,8-dienyl]-2-[(4-methoxyphenyl)methoxymethyl]-5-oxocyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-1-[(1E,8E)-deca-1,8-dienyl]-2-[(4-methoxyphenyl)methoxymethyl]-5-oxocyclopentane-1-carboxylate (CID 11154592) is cis-methyl (1S,2R)-1-[(1E,8E)-deca-1,8-dienyl]-2-[(4-methoxyphenyl)methoxymethyl]-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-1-[(1E,8E)-deca-1,8-dienyl]-2-[(4-methoxyphenyl)methoxymethyl]-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-1-[(1E,8E)-deca-1,8-dienyl]-2-[(4-methoxyphenyl)methoxymethyl]-5-oxocyclopentane-1-carboxylate is C/C=C/CCCCC/C=C/[C@@]1(C(=O)OC)C(=O)CC[C@H]1COCc1ccc(OC)cc1.
What is the InChIKey of cis-methyl (1S,2R)-1-[(1E,8E)-deca-1,8-dienyl]-2-[(4-methoxyphenyl)methoxymethyl]-5-oxocyclopentane-1-carboxylate?
The InChIKey is QJNNQGMXRDHZKR-HOHGMLGGSA-N. The full InChI is InChI=1S/C26H36O5/c1-4-5-6-7-8-9-10-11-18-26(25(28)30-3)22(14-17-24(26)27)20-31-19-21-12-15-23(29-2)16-13-21/h4-5,11-13,15-16,18,22H,6-10,14,17,19-20H2,1-3H3/b5-4+,18-11+/t22-,26-/m0/s1.
What are the key properties of cis-methyl (1S,2R)-1-[(1E,8E)-deca-1,8-dienyl]-2-[(4-methoxyphenyl)methoxymethyl]-5-oxocyclopentane-1-carboxylate?
cis-methyl (1S,2R)-1-[(1E,8E)-deca-1,8-dienyl]-2-[(4-methoxyphenyl)methoxymethyl]-5-oxocyclopentane-1-carboxylate has a molecular weight of 428.57 g/mol, XLogP of 5.43, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-1-[(1E,8E)-deca-1,8-dienyl]-2-[(4-methoxyphenyl)methoxymethyl]-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 11154592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).