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

C25H32O5S3 — CID 66861686

IUPACmethyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@](C)(O)CCc1cc2ccccc2s1
InChIInChI=1S/C25H32O5S3/c1-25(29,10-8-18-14-17-6-3-4-7-22(17)33-18)11-9-19-20(26)15-21(27)24(19)32-13-5-12-31-16-23(28)30-2/h3-4,6-7,9,11,14,19-20,24,26,29H,5,8,10,12-13,15-16H2,1-2H3/b11-9+/t19-,20+,24+,25-/m0/s1
InChIKeySDFXRVKIVOLABI-NYQNQQJHSA-N
MW508.73 g/mol
LogP4.49
Rot. Bonds12

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

methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (PubChem CID 66861686) has the molecular formula C25H32O5S3 and a molecular weight of 508.73 g/mol. Its IUPAC name is methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
PubChem CID66861686
Molecular FormulaC25H32O5S3
Molecular Weight508.73 g/mol
Exact Mass508.14
IUPAC Namemethyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@](C)(O)CCc1cc2ccccc2s1
InChIInChI=1S/C25H32O5S3/c1-25(29,10-8-18-14-17-6-3-4-7-22(17)33-18)11-9-19-20(26)15-21(27)24(19)32-13-5-12-31-16-23(28)30-2/h3-4,6-7,9,11,14,19-20,24,26,29H,5,8,10,12-13,15-16H2,1-2H3/b11-9+/t19-,20+,24+,25-/m0/s1
InChIKeySDFXRVKIVOLABI-NYQNQQJHSA-N
XLogP4.49
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.73
LogP ≤ 54.49
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,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The IUPAC name of methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (CID 66861686) is methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The canonical SMILES for methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is COC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@](C)(O)CCc1cc2ccccc2s1.
What is the InChIKey of methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The InChIKey is SDFXRVKIVOLABI-NYQNQQJHSA-N. The full InChI is InChI=1S/C25H32O5S3/c1-25(29,10-8-18-14-17-6-3-4-7-22(17)33-18)11-9-19-20(26)15-21(27)24(19)32-13-5-12-31-16-23(28)30-2/h3-4,6-7,9,11,14,19-20,24,26,29H,5,8,10,12-13,15-16H2,1-2H3/b11-9+/t19-,20+,24+,25-/m0/s1.
What are the key properties of methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate has a molecular weight of 508.73 g/mol, XLogP of 4.49, 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,2S,3R)-2-[(E,3S)-5-(1-benzothiophen-2-yl)-3-hydroxy-3-methylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 66861686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).