methyl 7-[(1R,2R,5S)-2-[4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate

C23H33F2NO5S — CID 90746713

IUPACmethyl 7-[(1R,2R,5S)-2-[4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](O)CC(N=O)[C@@H]1CCC(O)CSc1ccc(F)cc1F
InChIInChI=1S/C23H33F2NO5S/c1-31-23(29)7-5-3-2-4-6-18-17(20(26-30)13-21(18)28)10-9-16(27)14-32-22-11-8-15(24)12-19(22)25/h8,11-12,16-18,20-21,27-28H,2-7,9-10,13-14H2,1H3/t16?,17-,18-,20?,21+/m1/s1
InChIKeyOGTYLYFJPVKPGI-BWUDXWKYSA-N
MW473.58 g/mol
LogP4.84
Rot. Bonds14

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

methyl 7-[(1R,2R,5S)-2-[4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate (PubChem CID 90746713) has the molecular formula C23H33F2NO5S and a molecular weight of 473.58 g/mol. Its IUPAC name is methyl 7-[(1R,2R,5S)-2-[4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,5S)-2-[4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate
PubChem CID90746713
Molecular FormulaC23H33F2NO5S
Molecular Weight473.58 g/mol
Exact Mass473.20
IUPAC Namemethyl 7-[(1R,2R,5S)-2-[4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](O)CC(N=O)[C@@H]1CCC(O)CSc1ccc(F)cc1F
InChIInChI=1S/C23H33F2NO5S/c1-31-23(29)7-5-3-2-4-6-18-17(20(26-30)13-21(18)28)10-9-16(27)14-32-22-11-8-15(24)12-19(22)25/h8,11-12,16-18,20-21,27-28H,2-7,9-10,13-14H2,1H3/t16?,17-,18-,20?,21+/m1/s1
InChIKeyOGTYLYFJPVKPGI-BWUDXWKYSA-N
XLogP4.84
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,5S)-2-[4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,5S)-2-[4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate (CID 90746713) is methyl 7-[(1R,2R,5S)-2-[4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,5S)-2-[4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,5S)-2-[4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1[C@@H](O)CC(N=O)[C@@H]1CCC(O)CSc1ccc(F)cc1F.
What is the InChIKey of methyl 7-[(1R,2R,5S)-2-[4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate?
The InChIKey is OGTYLYFJPVKPGI-BWUDXWKYSA-N. The full InChI is InChI=1S/C23H33F2NO5S/c1-31-23(29)7-5-3-2-4-6-18-17(20(26-30)13-21(18)28)10-9-16(27)14-32-22-11-8-15(24)12-19(22)25/h8,11-12,16-18,20-21,27-28H,2-7,9-10,13-14H2,1H3/t16?,17-,18-,20?,21+/m1/s1.
What are the key properties of methyl 7-[(1R,2R,5S)-2-[4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate?
methyl 7-[(1R,2R,5S)-2-[4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate has a molecular weight of 473.58 g/mol, XLogP of 4.84, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,5S)-2-[4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate is sourced from PubChem (CID 90746713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).