cis-methyl (2R,3R)-3-(1-ethoxyethoxy)-5-oxo-2-[(E)-8-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate

C25H36O5S — CID 70603622

IUPACcis-methyl (2R,3R)-3-(1-ethoxyethoxy)-5-oxo-2-[(E)-8-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
SMILESCCOC(C)O[C@@H]1CC(=O)C(C(=O)OC)[C@H]1C/C=C/CCCCCSc1ccccc1
InChIInChI=1S/C25H36O5S/c1-4-29-19(2)30-23-18-22(26)24(25(27)28-3)21(23)16-12-7-5-6-8-13-17-31-20-14-10-9-11-15-20/h7,9-12,14-15,19,21,23-24H,4-6,8,13,16-18H2,1-3H3/b12-7+/t19?,21-,23+,24?/m0/s1
InChIKeyHQJNXYOKJQNMNT-GRTPGILSSA-N
MW448.63 g/mol
LogP5.43
Rot. Bonds14

About cis-methyl (2R,3R)-3-(1-ethoxyethoxy)-5-oxo-2-[(E)-8-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate

cis-methyl (2R,3R)-3-(1-ethoxyethoxy)-5-oxo-2-[(E)-8-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate (PubChem CID 70603622) has the molecular formula C25H36O5S and a molecular weight of 448.63 g/mol. Its IUPAC name is cis-methyl (2R,3R)-3-(1-ethoxyethoxy)-5-oxo-2-[(E)-8-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (2R,3R)-3-(1-ethoxyethoxy)-5-oxo-2-[(E)-8-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
PubChem CID70603622
Molecular FormulaC25H36O5S
Molecular Weight448.63 g/mol
Exact Mass448.23
IUPAC Namecis-methyl (2R,3R)-3-(1-ethoxyethoxy)-5-oxo-2-[(E)-8-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
SMILESCCOC(C)O[C@@H]1CC(=O)C(C(=O)OC)[C@H]1C/C=C/CCCCCSc1ccccc1
InChIInChI=1S/C25H36O5S/c1-4-29-19(2)30-23-18-22(26)24(25(27)28-3)21(23)16-12-7-5-6-8-13-17-31-20-14-10-9-11-15-20/h7,9-12,14-15,19,21,23-24H,4-6,8,13,16-18H2,1-3H3/b12-7+/t19?,21-,23+,24?/m0/s1
InChIKeyHQJNXYOKJQNMNT-GRTPGILSSA-N
XLogP5.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (2R,3R)-3-(1-ethoxyethoxy)-5-oxo-2-[(E)-8-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (2R,3R)-3-(1-ethoxyethoxy)-5-oxo-2-[(E)-8-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate (CID 70603622) is cis-methyl (2R,3R)-3-(1-ethoxyethoxy)-5-oxo-2-[(E)-8-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (2R,3R)-3-(1-ethoxyethoxy)-5-oxo-2-[(E)-8-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (2R,3R)-3-(1-ethoxyethoxy)-5-oxo-2-[(E)-8-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate is CCOC(C)O[C@@H]1CC(=O)C(C(=O)OC)[C@H]1C/C=C/CCCCCSc1ccccc1.
What is the InChIKey of cis-methyl (2R,3R)-3-(1-ethoxyethoxy)-5-oxo-2-[(E)-8-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate?
The InChIKey is HQJNXYOKJQNMNT-GRTPGILSSA-N. The full InChI is InChI=1S/C25H36O5S/c1-4-29-19(2)30-23-18-22(26)24(25(27)28-3)21(23)16-12-7-5-6-8-13-17-31-20-14-10-9-11-15-20/h7,9-12,14-15,19,21,23-24H,4-6,8,13,16-18H2,1-3H3/b12-7+/t19?,21-,23+,24?/m0/s1.
What are the key properties of cis-methyl (2R,3R)-3-(1-ethoxyethoxy)-5-oxo-2-[(E)-8-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate?
cis-methyl (2R,3R)-3-(1-ethoxyethoxy)-5-oxo-2-[(E)-8-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate has a molecular weight of 448.63 g/mol, XLogP of 5.43, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (2R,3R)-3-(1-ethoxyethoxy)-5-oxo-2-[(E)-8-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 70603622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).