methyl 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate

C28H44O4S — CID 22792215

IUPACmethyl 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](C/C=C/CCCCCS(=O)c2ccc(C)cc2)CC[C@H]1O
InChIInChI=1S/C28H44O4S/c1-23-16-19-25(20-17-23)33(31)22-12-8-4-3-5-9-13-24-18-21-27(29)26(24)14-10-6-7-11-15-28(30)32-2/h5,9,16-17,19-20,24,26-27,29H,3-4,6-8,10-15,18,21-22H2,1-2H3/b9-5+/t24-,26+,27+,33?/m0/s1
InChIKeyVJMBTFHUKZJTTK-CCJMNKTQSA-N
MW476.72 g/mol
LogP6.51
Rot. Bonds16

About methyl 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate

methyl 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate (PubChem CID 22792215) has the molecular formula C28H44O4S and a molecular weight of 476.72 g/mol. Its IUPAC name is methyl 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate
PubChem CID22792215
Molecular FormulaC28H44O4S
Molecular Weight476.72 g/mol
Exact Mass476.30
IUPAC Namemethyl 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](C/C=C/CCCCCS(=O)c2ccc(C)cc2)CC[C@H]1O
InChIInChI=1S/C28H44O4S/c1-23-16-19-25(20-17-23)33(31)22-12-8-4-3-5-9-13-24-18-21-27(29)26(24)14-10-6-7-11-15-28(30)32-2/h5,9,16-17,19-20,24,26-27,29H,3-4,6-8,10-15,18,21-22H2,1-2H3/b9-5+/t24-,26+,27+,33?/m0/s1
InChIKeyVJMBTFHUKZJTTK-CCJMNKTQSA-N
XLogP6.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.72
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate (CID 22792215) is methyl 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](C/C=C/CCCCCS(=O)c2ccc(C)cc2)CC[C@H]1O.
What is the InChIKey of methyl 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate?
The InChIKey is VJMBTFHUKZJTTK-CCJMNKTQSA-N. The full InChI is InChI=1S/C28H44O4S/c1-23-16-19-25(20-17-23)33(31)22-12-8-4-3-5-9-13-24-18-21-27(29)26(24)14-10-6-7-11-15-28(30)32-2/h5,9,16-17,19-20,24,26-27,29H,3-4,6-8,10-15,18,21-22H2,1-2H3/b9-5+/t24-,26+,27+,33?/m0/s1.
What are the key properties of methyl 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate?
methyl 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate has a molecular weight of 476.72 g/mol, XLogP of 6.51, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate is sourced from PubChem (CID 22792215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).