methyl 2,3-dihydroxy-2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoate

C25H42O5 — CID 22800707

IUPACmethyl 2,3-dihydroxy-2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)C(C)(O)C(O)CCCC[C@H]1C(=O)CC[C@@H]1/C=C/CCCCCC=C(C)C
InChIInChI=1S/C25H42O5/c1-19(2)13-9-7-5-6-8-10-14-20-17-18-22(26)21(20)15-11-12-16-23(27)25(3,29)24(28)30-4/h10,13-14,20-21,23,27,29H,5-9,11-12,15-18H2,1-4H3/b14-10+/t20-,21+,23?,25?/m0/s1
InChIKeyWOJYMYRNMZVIKW-NHVQRGDSSA-N
MW422.61 g/mol
LogP4.90
Rot. Bonds14

About methyl 2,3-dihydroxy-2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoate

methyl 2,3-dihydroxy-2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoate (PubChem CID 22800707) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoate
PubChem CID22800707
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Namemethyl 2,3-dihydroxy-2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)C(C)(O)C(O)CCCC[C@H]1C(=O)CC[C@@H]1/C=C/CCCCCC=C(C)C
InChIInChI=1S/C25H42O5/c1-19(2)13-9-7-5-6-8-10-14-20-17-18-22(26)21(20)15-11-12-16-23(27)25(3,29)24(28)30-4/h10,13-14,20-21,23,27,29H,5-9,11-12,15-18H2,1-4H3/b14-10+/t20-,21+,23?,25?/m0/s1
InChIKeyWOJYMYRNMZVIKW-NHVQRGDSSA-N
XLogP4.90
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2,3-dihydroxy-2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoate 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 methyl 2,3-dihydroxy-2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 2,3-dihydroxy-2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoate (CID 22800707) is methyl 2,3-dihydroxy-2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 2,3-dihydroxy-2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoate is COC(=O)C(C)(O)C(O)CCCC[C@H]1C(=O)CC[C@@H]1/C=C/CCCCCC=C(C)C.
What is the InChIKey of methyl 2,3-dihydroxy-2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is WOJYMYRNMZVIKW-NHVQRGDSSA-N. The full InChI is InChI=1S/C25H42O5/c1-19(2)13-9-7-5-6-8-10-14-20-17-18-22(26)21(20)15-11-12-16-23(27)25(3,29)24(28)30-4/h10,13-14,20-21,23,27,29H,5-9,11-12,15-18H2,1-4H3/b14-10+/t20-,21+,23?,25?/m0/s1.
What are the key properties of methyl 2,3-dihydroxy-2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoate?
methyl 2,3-dihydroxy-2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 422.61 g/mol, XLogP of 4.90, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 22800707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).