2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid

C22H30O6S — CID 18636539

IUPAC2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid
SMILESCCCCCC(=O)C(CC1=CC[C@H](O)[C@]1(C)CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30O6S/c1-3-4-6-11-18(23)19(29(27,28)17-9-7-5-8-10-17)14-16-12-13-20(24)22(16,2)15-21(25)26/h5,7-10,12,19-20,24H,3-4,6,11,13-15H2,1-2H3,(H,25,26)/t19?,20-,22+/m0/s1
InChIKeyHYIQROJDMQFKIW-VDZZXDNDSA-N
MW422.54 g/mol
LogP3.54
Rot. Bonds11

About 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid

2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid (PubChem CID 18636539) has the molecular formula C22H30O6S and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid
PubChem CID18636539
Molecular FormulaC22H30O6S
Molecular Weight422.54 g/mol
Exact Mass422.18
IUPAC Name2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid
SMILESCCCCCC(=O)C(CC1=CC[C@H](O)[C@]1(C)CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30O6S/c1-3-4-6-11-18(23)19(29(27,28)17-9-7-5-8-10-17)14-16-12-13-20(24)22(16,2)15-21(25)26/h5,7-10,12,19-20,24H,3-4,6,11,13-15H2,1-2H3,(H,25,26)/t19?,20-,22+/m0/s1
InChIKeyHYIQROJDMQFKIW-VDZZXDNDSA-N
XLogP3.54
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1R,5S)-2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid (CID 18636539) is 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid is CCCCCC(=O)C(CC1=CC[C@H](O)[C@]1(C)CC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid?
The InChIKey is HYIQROJDMQFKIW-VDZZXDNDSA-N. The full InChI is InChI=1S/C22H30O6S/c1-3-4-6-11-18(23)19(29(27,28)17-9-7-5-8-10-17)14-16-12-13-20(24)22(16,2)15-21(25)26/h5,7-10,12,19-20,24H,3-4,6,11,13-15H2,1-2H3,(H,25,26)/t19?,20-,22+/m0/s1.
What are the key properties of 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid?
2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid has a molecular weight of 422.54 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 18636539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).