7-[(1R,2R,5S)-2-[(3R)-4-(3,5-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]hept-5-enoic acid

C22H29F2NO5S — CID 90691065

IUPAC7-[(1R,2R,5S)-2-[(3R)-4-(3,5-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]hept-5-enoic acid
SMILESO=NC1C[C@H](O)[C@H](CC=CCCCC(=O)O)[C@H]1CC[C@@H](O)CSc1cc(F)cc(F)c1
InChIInChI=1S/C22H29F2NO5S/c23-14-9-15(24)11-17(10-14)31-13-16(26)7-8-18-19(21(27)12-20(18)25-30)5-3-1-2-4-6-22(28)29/h1,3,9-11,16,18-21,26-27H,2,4-8,12-13H2,(H,28,29)/t16-,18-,19-,20?,21+/m1/s1
InChIKeySXHRPGWMANQZJF-AYTNOTDUSA-N
MW457.54 g/mol
LogP4.53
Rot. Bonds13

About 7-[(1R,2R,5S)-2-[(3R)-4-(3,5-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]hept-5-enoic acid

7-[(1R,2R,5S)-2-[(3R)-4-(3,5-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]hept-5-enoic acid (PubChem CID 90691065) has the molecular formula C22H29F2NO5S and a molecular weight of 457.54 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-[(3R)-4-(3,5-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,5S)-2-[(3R)-4-(3,5-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]hept-5-enoic acid
PubChem CID90691065
Molecular FormulaC22H29F2NO5S
Molecular Weight457.54 g/mol
Exact Mass457.17
IUPAC Name7-[(1R,2R,5S)-2-[(3R)-4-(3,5-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]hept-5-enoic acid
SMILESO=NC1C[C@H](O)[C@H](CC=CCCCC(=O)O)[C@H]1CC[C@@H](O)CSc1cc(F)cc(F)c1
InChIInChI=1S/C22H29F2NO5S/c23-14-9-15(24)11-17(10-14)31-13-16(26)7-8-18-19(21(27)12-20(18)25-30)5-3-1-2-4-6-22(28)29/h1,3,9-11,16,18-21,26-27H,2,4-8,12-13H2,(H,28,29)/t16-,18-,19-,20?,21+/m1/s1
InChIKeySXHRPGWMANQZJF-AYTNOTDUSA-N
XLogP4.53
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 54.53
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 7-[(1R,2R,5S)-2-[(3R)-4-(3,5-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,5S)-2-[(3R)-4-(3,5-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]hept-5-enoic acid (CID 90691065) is 7-[(1R,2R,5S)-2-[(3R)-4-(3,5-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,5S)-2-[(3R)-4-(3,5-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,5S)-2-[(3R)-4-(3,5-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]hept-5-enoic acid is O=NC1C[C@H](O)[C@H](CC=CCCCC(=O)O)[C@H]1CC[C@@H](O)CSc1cc(F)cc(F)c1.
What is the InChIKey of 7-[(1R,2R,5S)-2-[(3R)-4-(3,5-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]hept-5-enoic acid?
The InChIKey is SXHRPGWMANQZJF-AYTNOTDUSA-N. The full InChI is InChI=1S/C22H29F2NO5S/c23-14-9-15(24)11-17(10-14)31-13-16(26)7-8-18-19(21(27)12-20(18)25-30)5-3-1-2-4-6-22(28)29/h1,3,9-11,16,18-21,26-27H,2,4-8,12-13H2,(H,28,29)/t16-,18-,19-,20?,21+/m1/s1.
What are the key properties of 7-[(1R,2R,5S)-2-[(3R)-4-(3,5-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]hept-5-enoic acid?
7-[(1R,2R,5S)-2-[(3R)-4-(3,5-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]hept-5-enoic acid has a molecular weight of 457.54 g/mol, XLogP of 4.53, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,5S)-2-[(3R)-4-(3,5-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 90691065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).