7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]cyclopentyl]heptanoic acid

C22H30F4O5S — CID 54412502

IUPAC7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(O)CC(O)[C@@H]1CCC(O)CSc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H30F4O5S/c23-15-9-16(24)21(26)22(20(15)25)32-11-12(27)7-8-14-13(17(28)10-18(14)29)5-3-1-2-4-6-19(30)31/h9,12-14,17-18,27-29H,1-8,10-11H2,(H,30,31)/t12?,13?,14-,17?,18?/m1/s1
InChIKeyVVCPUPZXDTYCBU-XZNBVWEHSA-N
MW482.54 g/mol
LogP4.26
Rot. Bonds13

About 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]cyclopentyl]heptanoic acid

7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]cyclopentyl]heptanoic acid (PubChem CID 54412502) has the molecular formula C22H30F4O5S and a molecular weight of 482.54 g/mol. Its IUPAC name is 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]cyclopentyl]heptanoic acid
PubChem CID54412502
Molecular FormulaC22H30F4O5S
Molecular Weight482.54 g/mol
Exact Mass482.18
IUPAC Name7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(O)CC(O)[C@@H]1CCC(O)CSc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H30F4O5S/c23-15-9-16(24)21(26)22(20(15)25)32-11-12(27)7-8-14-13(17(28)10-18(14)29)5-3-1-2-4-6-19(30)31/h9,12-14,17-18,27-29H,1-8,10-11H2,(H,30,31)/t12?,13?,14-,17?,18?/m1/s1
InChIKeyVVCPUPZXDTYCBU-XZNBVWEHSA-N
XLogP4.26
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]cyclopentyl]heptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-{2-[4-(3-Fluoro-phenylsulfanyl)-3-hydroxy-butyl]-3,5-dihydroxy-cyclopentyl}-heptanoic acid
CID 10741197
7-[3,5-Dihydroxy-2-(3-hydroxy-4-phenylsulfanyl-butyl)-cyclopentyl]-heptanoic acid
CID 10251023
7-{3,5-Dihydroxy-2-[3-hydroxy-4-(3-trifluoromethyl-phenylsulfanyl)-butyl]-cyclopentyl}-heptanoic acid
CID 10648334
7-[3,5-Dihydroxy-2-(3-hydroxy-4-m-tolylsulfanyl-butyl)-cyclopentyl]-heptanoic acid
CID 10741017
methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 35027935
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 45380609
7-((1R,2R,3R,5S)-2-((R)-4-(2-fluorophenylthio)-3-hydroxybutyl)-3,5-dihydroxy cyclopentyl)heptanoic acid
CID 45380613
Methyl 7-(2-{4-[(2-fluorophenyl)sulfanyl]-3-hydroxybutyl}-3,5-dihydroxycyclopentyl)heptanoate
CID 53393957
methyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate
CID 54298117
7-[(2R)-3-hydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopentyl]heptanoic acid
CID 54384992
methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
CID 54394209
methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 54455436

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]cyclopentyl]heptanoic acid (CID 54412502) is 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]cyclopentyl]heptanoic acid is O=C(O)CCCCCCC1C(O)CC(O)[C@@H]1CCC(O)CSc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]cyclopentyl]heptanoic acid?
The InChIKey is VVCPUPZXDTYCBU-XZNBVWEHSA-N. The full InChI is InChI=1S/C22H30F4O5S/c23-15-9-16(24)21(26)22(20(15)25)32-11-12(27)7-8-14-13(17(28)10-18(14)29)5-3-1-2-4-6-19(30)31/h9,12-14,17-18,27-29H,1-8,10-11H2,(H,30,31)/t12?,13?,14-,17?,18?/m1/s1.
What are the key properties of 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]cyclopentyl]heptanoic acid?
7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]cyclopentyl]heptanoic acid has a molecular weight of 482.54 g/mol, XLogP of 4.26, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 54412502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).