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

C22H32FO5S- — CID 59294019

IUPAC7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
SMILESO=C([O-])CCCCCCC1[C@@H](CC[C@@H](O)CSc2ccccc2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H33FO5S/c23-18-8-5-6-9-21(18)29-14-15(24)11-12-17-16(19(25)13-20(17)26)7-3-1-2-4-10-22(27)28/h5-6,8-9,15-17,19-20,24-26H,1-4,7,10-14H2,(H,27,28)/p-1/t15-,16?,17-,19+,20-/m1/s1
InChIKeyQUKPIZUVCZLSFZ-WKSAJIOFSA-M
MW427.56 g/mol
LogP2.51
Rot. Bonds13

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

7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate (PubChem CID 59294019) has the molecular formula C22H32FO5S- and a molecular weight of 427.56 g/mol. Its IUPAC name is 7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Name7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
PubChem CID59294019
Molecular FormulaC22H32FO5S-
Molecular Weight427.56 g/mol
Exact Mass427.20
IUPAC Name7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
SMILESO=C([O-])CCCCCCC1[C@@H](CC[C@@H](O)CSc2ccccc2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H33FO5S/c23-18-8-5-6-9-21(18)29-14-15(24)11-12-17-16(19(25)13-20(17)26)7-3-1-2-4-10-22(27)28/h5-6,8-9,15-17,19-20,24-26H,1-4,7,10-14H2,(H,27,28)/p-1/t15-,16?,17-,19+,20-/m1/s1
InChIKeyQUKPIZUVCZLSFZ-WKSAJIOFSA-M
XLogP2.51
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 52.51
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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Related Compounds

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate
CID 59294067
7-[(1R,3R,5S)-2-[4-(3-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 71057191
propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
CID 71057180
7-[(1R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid
CID 91269915
(1R,3R,4R)-4-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentane-1,3-diol
CID 163950424
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]-N-methylsulfonylheptanamide
CID 10672620
methyl 7-[(1R,2R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate
CID 58654680
methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate
CID 10646311
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]heptanoic acid
CID 70853247
7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 70853074
7-[(1R,2R,3R,5S)-2-[5-(2-fluorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]-N-hydroxyheptanamide
CID 91310930
(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 159337566

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate?
The IUPAC name of 7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate (CID 59294019) is 7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate.
What is the SMILES notation for 7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate?
The canonical SMILES for 7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate is O=C([O-])CCCCCCC1[C@@H](CC[C@@H](O)CSc2ccccc2F)[C@H](O)C[C@@H]1O.
What is the InChIKey of 7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate?
The InChIKey is QUKPIZUVCZLSFZ-WKSAJIOFSA-M. The full InChI is InChI=1S/C22H33FO5S/c23-18-8-5-6-9-21(18)29-14-15(24)11-12-17-16(19(25)13-20(17)26)7-3-1-2-4-10-22(27)28/h5-6,8-9,15-17,19-20,24-26H,1-4,7,10-14H2,(H,27,28)/p-1/t15-,16?,17-,19+,20-/m1/s1.
What are the key properties of 7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate?
7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate has a molecular weight of 427.56 g/mol, XLogP of 2.51, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate is sourced from PubChem (CID 59294019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).