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

C26H32O5S2 — CID 68563166

IUPAC2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
SMILESO=C(O)CSCCCS[C@H]1C(=O)C[C@@H](CO)[C@@H]1C=CC(O)CCc1ccc2ccccc2c1
InChIInChI=1S/C26H32O5S2/c27-16-21-15-24(29)26(33-13-3-12-32-17-25(30)31)23(21)11-10-22(28)9-7-18-6-8-19-4-1-2-5-20(19)14-18/h1-2,4-6,8,10-11,14,21-23,26-28H,3,7,9,12-13,15-17H2,(H,30,31)/t21-,22?,23-,26+/m0/s1
InChIKeyXPHYVUTUWAEEBG-NCJGEKHMSA-N
MW488.67 g/mol
LogP4.20
Rot. Bonds13

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

2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid (PubChem CID 68563166) has the molecular formula C26H32O5S2 and a molecular weight of 488.67 g/mol. Its IUPAC name is 2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
PubChem CID68563166
Molecular FormulaC26H32O5S2
Molecular Weight488.67 g/mol
Exact Mass488.17
IUPAC Name2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
SMILESO=C(O)CSCCCS[C@H]1C(=O)C[C@@H](CO)[C@@H]1C=CC(O)CCc1ccc2ccccc2c1
InChIInChI=1S/C26H32O5S2/c27-16-21-15-24(29)26(33-13-3-12-32-17-25(30)31)23(21)11-10-22(28)9-7-18-6-8-19-4-1-2-5-20(19)14-18/h1-2,4-6,8,10-11,14,21-23,26-28H,3,7,9,12-13,15-17H2,(H,30,31)/t21-,22?,23-,26+/m0/s1
InChIKeyXPHYVUTUWAEEBG-NCJGEKHMSA-N
XLogP4.20
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The IUPAC name of 2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid (CID 68563166) is 2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.
What is the SMILES notation for 2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The canonical SMILES for 2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is O=C(O)CSCCCS[C@H]1C(=O)C[C@@H](CO)[C@@H]1C=CC(O)CCc1ccc2ccccc2c1.
What is the InChIKey of 2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The InChIKey is XPHYVUTUWAEEBG-NCJGEKHMSA-N. The full InChI is InChI=1S/C26H32O5S2/c27-16-21-15-24(29)26(33-13-3-12-32-17-25(30)31)23(21)11-10-22(28)9-7-18-6-8-19-4-1-2-5-20(19)14-18/h1-2,4-6,8,10-11,14,21-23,26-28H,3,7,9,12-13,15-17H2,(H,30,31)/t21-,22?,23-,26+/m0/s1.
What are the key properties of 2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid has a molecular weight of 488.67 g/mol, XLogP of 4.20, 13 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-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is sourced from PubChem (CID 68563166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).