methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate

C23H35FO5S — CID 35027935

IUPACmethyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CSc2ccccc2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H35FO5S/c1-29-23(28)11-5-3-2-4-8-17-18(21(27)14-20(17)26)13-12-16(25)15-30-22-10-7-6-9-19(22)24/h6-7,9-10,16-18,20-21,25-27H,2-5,8,11-15H2,1H3/t16-,17-,18-,20+,21-/m1/s1
InChIKeyWXWNDRIOPFNYII-AJGRXUDCSA-N
MW442.59 g/mol
LogP3.93
Rot. Bonds13

About methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate

methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate (PubChem CID 35027935) has the molecular formula C23H35FO5S and a molecular weight of 442.59 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
PubChem CID35027935
Molecular FormulaC23H35FO5S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CSc2ccccc2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H35FO5S/c1-29-23(28)11-5-3-2-4-8-17-18(21(27)14-20(17)26)13-12-16(25)15-30-22-10-7-6-9-19(22)24/h6-7,9-10,16-18,20-21,25-27H,2-5,8,11-15H2,1H3/t16-,17-,18-,20+,21-/m1/s1
InChIKeyWXWNDRIOPFNYII-AJGRXUDCSA-N
XLogP3.93
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate (CID 35027935) is methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CSc2ccccc2F)[C@H](O)C[C@@H]1O.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate?
The InChIKey is WXWNDRIOPFNYII-AJGRXUDCSA-N. The full InChI is InChI=1S/C23H35FO5S/c1-29-23(28)11-5-3-2-4-8-17-18(21(27)14-20(17)26)13-12-16(25)15-30-22-10-7-6-9-19(22)24/h6-7,9-10,16-18,20-21,25-27H,2-5,8,11-15H2,1H3/t16-,17-,18-,20+,21-/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate has a molecular weight of 442.59 g/mol, XLogP of 3.93, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate is sourced from PubChem (CID 35027935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).