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

C20H26O5S2 — CID 10237841

IUPAC2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
SMILESO=C(O)CSCCCSC1C(=O)C[C@@H](O)C1/C=C/[C@H](O)Cc1ccccc1
InChIInChI=1S/C20H26O5S2/c21-15(11-14-5-2-1-3-6-14)7-8-16-17(22)12-18(23)20(16)27-10-4-9-26-13-19(24)25/h1-3,5-8,15-17,20-22H,4,9-13H2,(H,24,25)/b8-7+/t15-,16?,17+,20?/m0/s1
InChIKeyNEWBNFQOFWWYHJ-SQSXYRGJSA-N
MW410.56 g/mol
LogP2.41
Rot. Bonds11

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

2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid (PubChem CID 10237841) has the molecular formula C20H26O5S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
PubChem CID10237841
Molecular FormulaC20H26O5S2
Molecular Weight410.56 g/mol
Exact Mass410.12
IUPAC Name2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
SMILESO=C(O)CSCCCSC1C(=O)C[C@@H](O)C1/C=C/[C@H](O)Cc1ccccc1
InChIInChI=1S/C20H26O5S2/c21-15(11-14-5-2-1-3-6-14)7-8-16-17(22)12-18(23)20(16)27-10-4-9-26-13-19(24)25/h1-3,5-8,15-17,20-22H,4,9-13H2,(H,24,25)/b8-7+/t15-,16?,17+,20?/m0/s1
InChIKeyNEWBNFQOFWWYHJ-SQSXYRGJSA-N
XLogP2.41
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.41
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'}

Analyze 2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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
methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 69338054
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
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-[(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
2-[3-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 21091260
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The IUPAC name of 2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid (CID 10237841) is 2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.
What is the SMILES notation for 2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The canonical SMILES for 2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is O=C(O)CSCCCSC1C(=O)C[C@@H](O)C1/C=C/[C@H](O)Cc1ccccc1.
What is the InChIKey of 2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The InChIKey is NEWBNFQOFWWYHJ-SQSXYRGJSA-N. The full InChI is InChI=1S/C20H26O5S2/c21-15(11-14-5-2-1-3-6-14)7-8-16-17(22)12-18(23)20(16)27-10-4-9-26-13-19(24)25/h1-3,5-8,15-17,20-22H,4,9-13H2,(H,24,25)/b8-7+/t15-,16?,17+,20?/m0/s1.
What are the key properties of 2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid has a molecular weight of 410.56 g/mol, XLogP of 2.41, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is sourced from PubChem (CID 10237841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).