methyl 2-[3-[(1R,4S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

C26H33ClO5S3 — CID 11961366

IUPACmethyl 2-[3-[(1R,4S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/C(O)CCc1sc2ccccc2c1Cl
InChIInChI=1S/C26H33ClO5S3/c1-26(2)24(30)18(23(25(26)31)34-14-6-13-33-15-21(29)32-3)11-9-16(28)10-12-20-22(27)17-7-4-5-8-19(17)35-20/h4-5,7-9,11,16,18,23-24,28,30H,6,10,12-15H2,1-3H3/b11-9+/t16?,18-,23-,24+/m1/s1
InChIKeyLFQLFJPHMATZPF-IACHTARMSA-N
MW557.20 g/mol
LogP5.39
Rot. Bonds12

About methyl 2-[3-[(1R,4S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

methyl 2-[3-[(1R,4S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (PubChem CID 11961366) has the molecular formula C26H33ClO5S3 and a molecular weight of 557.20 g/mol. Its IUPAC name is methyl 2-[3-[(1R,4S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(1R,4S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
PubChem CID11961366
Molecular FormulaC26H33ClO5S3
Molecular Weight557.20 g/mol
Exact Mass556.12
IUPAC Namemethyl 2-[3-[(1R,4S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/C(O)CCc1sc2ccccc2c1Cl
InChIInChI=1S/C26H33ClO5S3/c1-26(2)24(30)18(23(25(26)31)34-14-6-13-33-15-21(29)32-3)11-9-16(28)10-12-20-22(27)17-7-4-5-8-19(17)35-20/h4-5,7-9,11,16,18,23-24,28,30H,6,10,12-15H2,1-3H3/b11-9+/t16?,18-,23-,24+/m1/s1
InChIKeyLFQLFJPHMATZPF-IACHTARMSA-N
XLogP5.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.20
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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,4S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1R,4S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The IUPAC name of methyl 2-[3-[(1R,4S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (CID 11961366) is methyl 2-[3-[(1R,4S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[3-[(1R,4S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The canonical SMILES for methyl 2-[3-[(1R,4S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is COC(=O)CSCCCS[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/C(O)CCc1sc2ccccc2c1Cl.
What is the InChIKey of methyl 2-[3-[(1R,4S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The InChIKey is LFQLFJPHMATZPF-IACHTARMSA-N. The full InChI is InChI=1S/C26H33ClO5S3/c1-26(2)24(30)18(23(25(26)31)34-14-6-13-33-15-21(29)32-3)11-9-16(28)10-12-20-22(27)17-7-4-5-8-19(17)35-20/h4-5,7-9,11,16,18,23-24,28,30H,6,10,12-15H2,1-3H3/b11-9+/t16?,18-,23-,24+/m1/s1.
What are the key properties of methyl 2-[3-[(1R,4S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
methyl 2-[3-[(1R,4S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate has a molecular weight of 557.20 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(1R,4S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 11961366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).