2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid

C21H28O5S2 — CID 67018736

IUPAC2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
SMILESO=C(O)CSCCCS[C@H]1C(=O)C[C@@H](CO)[C@@H]1C=C[C@@H](O)Cc1ccccc1
InChIInChI=1S/C21H28O5S2/c22-13-16-12-19(24)21(28-10-4-9-27-14-20(25)26)18(16)8-7-17(23)11-15-5-2-1-3-6-15/h1-3,5-8,16-18,21-23H,4,9-14H2,(H,25,26)/t16-,17+,18-,21+/m0/s1
InChIKeyVTRHQXISIGUPRC-TWFHAPMSSA-N
MW424.58 g/mol
LogP2.65
Rot. Bonds12

About 2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid

2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid (PubChem CID 67018736) has the molecular formula C21H28O5S2 and a molecular weight of 424.58 g/mol. Its IUPAC name is 2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
PubChem CID67018736
Molecular FormulaC21H28O5S2
Molecular Weight424.58 g/mol
Exact Mass424.14
IUPAC Name2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
SMILESO=C(O)CSCCCS[C@H]1C(=O)C[C@@H](CO)[C@@H]1C=C[C@@H](O)Cc1ccccc1
InChIInChI=1S/C21H28O5S2/c22-13-16-12-19(24)21(28-10-4-9-27-14-20(25)26)18(16)8-7-17(23)11-15-5-2-1-3-6-15/h1-3,5-8,16-18,21-23H,4,9-14H2,(H,25,26)/t16-,17+,18-,21+/m0/s1
InChIKeyVTRHQXISIGUPRC-TWFHAPMSSA-N
XLogP2.65
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[3-[3-(hydroxymethyl)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 67018785
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,3R)-3-(hydroxymethyl)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 68563166
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
2-[3-[(2S)-2-[4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 54065437
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)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 69338054
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-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 21091260
2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 11294455
methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 66861034

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The IUPAC name of 2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid (CID 67018736) is 2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.
What is the SMILES notation for 2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The canonical SMILES for 2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is O=C(O)CSCCCS[C@H]1C(=O)C[C@@H](CO)[C@@H]1C=C[C@@H](O)Cc1ccccc1.
What is the InChIKey of 2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The InChIKey is VTRHQXISIGUPRC-TWFHAPMSSA-N. The full InChI is InChI=1S/C21H28O5S2/c22-13-16-12-19(24)21(28-10-4-9-27-14-20(25)26)18(16)8-7-17(23)11-15-5-2-1-3-6-15/h1-3,5-8,16-18,21-23H,4,9-14H2,(H,25,26)/t16-,17+,18-,21+/m0/s1.
What are the key properties of 2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid has a molecular weight of 424.58 g/mol, XLogP of 2.65, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is sourced from PubChem (CID 67018736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).