2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid

C25H30O5S2 — CID 11294455

IUPAC2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
SMILESO=C(O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1cccc2ccccc12
InChIInChI=1S/C25H30O5S2/c26-19(10-9-18-7-3-6-17-5-1-2-8-20(17)18)11-12-21-22(27)15-23(28)25(21)32-14-4-13-31-16-24(29)30/h1-3,5-8,11-12,19,21-22,25-27H,4,9-10,13-16H2,(H,29,30)/b12-11+/t19-,21-,22+,25+/m0/s1
InChIKeyJKAHVTRYRUTUAB-BICUVGJISA-N
MW474.64 g/mol
LogP3.95
Rot. Bonds12

About 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid

2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid (PubChem CID 11294455) has the molecular formula C25H30O5S2 and a molecular weight of 474.64 g/mol. Its IUPAC name is 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
PubChem CID11294455
Molecular FormulaC25H30O5S2
Molecular Weight474.64 g/mol
Exact Mass474.15
IUPAC Name2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
SMILESO=C(O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1cccc2ccccc12
InChIInChI=1S/C25H30O5S2/c26-19(10-9-18-7-3-6-17-5-1-2-8-20(17)18)11-12-21-22(27)15-23(28)25(21)32-14-4-13-31-16-24(29)30/h1-3,5-8,11-12,19,21-22,25-27H,4,9-10,13-16H2,(H,29,30)/b12-11+/t19-,21-,22+,25+/m0/s1
InChIKeyJKAHVTRYRUTUAB-BICUVGJISA-N
XLogP3.95
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 53.95
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-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The IUPAC name of 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) is 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.
What is the SMILES notation for 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The canonical SMILES for 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is O=C(O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1cccc2ccccc12.
What is the InChIKey of 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The InChIKey is JKAHVTRYRUTUAB-BICUVGJISA-N. The full InChI is InChI=1S/C25H30O5S2/c26-19(10-9-18-7-3-6-17-5-1-2-8-20(17)18)11-12-21-22(27)15-23(28)25(21)32-14-4-13-31-16-24(29)30/h1-3,5-8,11-12,19,21-22,25-27H,4,9-10,13-16H2,(H,29,30)/b12-11+/t19-,21-,22+,25+/m0/s1.
What are the key properties of 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid has a molecular weight of 474.64 g/mol, XLogP of 3.95, 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-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is sourced from PubChem (CID 11294455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).