methyl 7-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate

C23H32O6S — CID 19897191

IUPACmethyl 7-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
SMILESCOC(=O)CCCC#CC(O)C1C(=O)C(SC)=CC1(O)/C=C/C(O)C1CCCCC1
InChIInChI=1S/C23H32O6S/c1-29-20(26)12-8-4-7-11-18(25)21-22(27)19(30-2)15-23(21,28)14-13-17(24)16-9-5-3-6-10-16/h13-18,21,24-25,28H,3-6,8-10,12H2,1-2H3/b14-13+
InChIKeyAFLVMIHZCKNNJD-BUHFOSPRSA-N
MW436.57 g/mol
LogP2.37
Rot. Bonds8

About methyl 7-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate

methyl 7-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate (PubChem CID 19897191) has the molecular formula C23H32O6S and a molecular weight of 436.57 g/mol. Its IUPAC name is methyl 7-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate.

Molecular Properties

Compound Namemethyl 7-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
PubChem CID19897191
Molecular FormulaC23H32O6S
Molecular Weight436.57 g/mol
Exact Mass436.19
IUPAC Namemethyl 7-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
SMILESCOC(=O)CCCC#CC(O)C1C(=O)C(SC)=CC1(O)/C=C/C(O)C1CCCCC1
InChIInChI=1S/C23H32O6S/c1-29-20(26)12-8-4-7-11-18(25)21-22(27)19(30-2)15-23(21,28)14-13-17(24)16-9-5-3-6-10-16/h13-18,21,24-25,28H,3-6,8-10,12H2,1-2H3/b14-13+
InChIKeyAFLVMIHZCKNNJD-BUHFOSPRSA-N
XLogP2.37
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 7-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate 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 7-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate?
The IUPAC name of methyl 7-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate (CID 19897191) is methyl 7-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate.
What is the SMILES notation for methyl 7-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate?
The canonical SMILES for methyl 7-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate is COC(=O)CCCC#CC(O)C1C(=O)C(SC)=CC1(O)/C=C/C(O)C1CCCCC1.
What is the InChIKey of methyl 7-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate?
The InChIKey is AFLVMIHZCKNNJD-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H32O6S/c1-29-20(26)12-8-4-7-11-18(25)21-22(27)19(30-2)15-23(21,28)14-13-17(24)16-9-5-3-6-10-16/h13-18,21,24-25,28H,3-6,8-10,12H2,1-2H3/b14-13+.
What are the key properties of methyl 7-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate?
methyl 7-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate has a molecular weight of 436.57 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate is sourced from PubChem (CID 19897191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).