methyl 2-[3-[(1R,2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

C21H28O4S2 — CID 11632887

IUPACmethyl 2-[3-[(1R,2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C21H28O4S2/c1-25-20(24)15-26-12-5-13-27-21-17(9-11-19(21)23)8-10-18(22)14-16-6-3-2-4-7-16/h2-4,6-8,10,17-18,21-22H,5,9,11-15H2,1H3/b10-8+/t17-,18?,21+/m0/s1
InChIKeyFXWCPYPIZSKLQO-SSOKGKCHSA-N
MW408.59 g/mol
LogP3.52
Rot. Bonds11

About methyl 2-[3-[(1R,2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

methyl 2-[3-[(1R,2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (PubChem CID 11632887) has the molecular formula C21H28O4S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is methyl 2-[3-[(1R,2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(1R,2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
PubChem CID11632887
Molecular FormulaC21H28O4S2
Molecular Weight408.59 g/mol
Exact Mass408.14
IUPAC Namemethyl 2-[3-[(1R,2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C21H28O4S2/c1-25-20(24)15-26-12-5-13-27-21-17(9-11-19(21)23)8-10-18(22)14-16-6-3-2-4-7-16/h2-4,6-8,10,17-18,21-22H,5,9,11-15H2,1H3/b10-8+/t17-,18?,21+/m0/s1
InChIKeyFXWCPYPIZSKLQO-SSOKGKCHSA-N
XLogP3.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[(1R,2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate 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-[(1R,2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The IUPAC name of methyl 2-[3-[(1R,2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (CID 11632887) is methyl 2-[3-[(1R,2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[3-[(1R,2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The canonical SMILES for methyl 2-[3-[(1R,2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is COC(=O)CSCCCS[C@H]1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1.
What is the InChIKey of methyl 2-[3-[(1R,2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The InChIKey is FXWCPYPIZSKLQO-SSOKGKCHSA-N. The full InChI is InChI=1S/C21H28O4S2/c1-25-20(24)15-26-12-5-13-27-21-17(9-11-19(21)23)8-10-18(22)14-16-6-3-2-4-7-16/h2-4,6-8,10,17-18,21-22H,5,9,11-15H2,1H3/b10-8+/t17-,18?,21+/m0/s1.
What are the key properties of methyl 2-[3-[(1R,2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
methyl 2-[3-[(1R,2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate has a molecular weight of 408.59 g/mol, XLogP of 3.52, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(1R,2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 11632887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).