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

C21H28O5S2 — CID 69338054

IUPACmethyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C21H28O5S2/c1-26-20(25)14-27-10-5-11-28-21-17(18(23)13-19(21)24)9-8-16(22)12-15-6-3-2-4-7-15/h2-4,6-9,16-18,21-23H,5,10-14H2,1H3/b9-8+/t16?,17-,18+,21+/m0/s1
InChIKeyMFQCVLOXVMIEAR-NDXVEAPASA-N
MW424.58 g/mol
LogP2.49
Rot. Bonds11

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

methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (PubChem CID 69338054) has the molecular formula C21H28O5S2 and a molecular weight of 424.58 g/mol. Its IUPAC name is methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
PubChem CID69338054
Molecular FormulaC21H28O5S2
Molecular Weight424.58 g/mol
Exact Mass424.14
IUPAC Namemethyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C21H28O5S2/c1-26-20(25)14-27-10-5-11-28-21-17(18(23)13-19(21)24)9-8-16(22)12-15-6-3-2-4-7-15/h2-4,6-9,16-18,21-23H,5,10-14H2,1H3/b9-8+/t16?,17-,18+,21+/m0/s1
InChIKeyMFQCVLOXVMIEAR-NDXVEAPASA-N
XLogP2.49
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 66861034
2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 10237841
2-[3-[(1R,2S,3S)-3-hydroxy-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 12003063
methyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 10162884
2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-(4-methylphenyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 54348327
2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 10410111
methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 10238167
methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 11957785
2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-[3-(propan-2-yloxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 54494265
2-[3-[(2S)-2-[4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 54065437
2-[3-[3-(hydroxymethyl)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 67018785
2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 67018736

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The IUPAC name of methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (CID 69338054) is methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The canonical SMILES for methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is COC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C(O)Cc1ccccc1.
What is the InChIKey of methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The InChIKey is MFQCVLOXVMIEAR-NDXVEAPASA-N. The full InChI is InChI=1S/C21H28O5S2/c1-26-20(25)14-27-10-5-11-28-21-17(18(23)13-19(21)24)9-8-16(22)12-15-6-3-2-4-7-15/h2-4,6-9,16-18,21-23H,5,10-14H2,1H3/b9-8+/t16?,17-,18+,21+/m0/s1.
What are the key properties of methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate has a molecular weight of 424.58 g/mol, XLogP of 2.49, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 69338054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).