2-[3-[(2S)-2-[4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid

C22H29FO5S2 — CID 54065437

IUPAC2-[3-[(2S)-2-[4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
SMILESO=C(O)CSCCCSC1C(=O)CC(O)[C@@H]1C=CC(O)Cc1cccc(CCF)c1
InChIInChI=1S/C22H29FO5S2/c23-8-7-15-3-1-4-16(11-15)12-17(24)5-6-18-19(25)13-20(26)22(18)30-10-2-9-29-14-21(27)28/h1,3-6,11,17-19,22,24-25H,2,7-10,12-14H2,(H,27,28)/t17?,18-,19?,22?/m0/s1
InChIKeyMCPMFIPLUXBACY-ZEVNHLFTSA-N
MW456.60 g/mol
LogP2.92
Rot. Bonds13

About 2-[3-[(2S)-2-[4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid

2-[3-[(2S)-2-[4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid (PubChem CID 54065437) has the molecular formula C22H29FO5S2 and a molecular weight of 456.60 g/mol. Its IUPAC name is 2-[3-[(2S)-2-[4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2S)-2-[4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
PubChem CID54065437
Molecular FormulaC22H29FO5S2
Molecular Weight456.60 g/mol
Exact Mass456.14
IUPAC Name2-[3-[(2S)-2-[4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
SMILESO=C(O)CSCCCSC1C(=O)CC(O)[C@@H]1C=CC(O)Cc1cccc(CCF)c1
InChIInChI=1S/C22H29FO5S2/c23-8-7-15-3-1-4-16(11-15)12-17(24)5-6-18-19(25)13-20(26)22(18)30-10-2-9-29-14-21(27)28/h1,3-6,11,17-19,22,24-25H,2,7-10,12-14H2,(H,27,28)/t17?,18-,19?,22?/m0/s1
InChIKeyMCPMFIPLUXBACY-ZEVNHLFTSA-N
XLogP2.92
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 52.92
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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Related Compounds

2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 10237841
2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 10410111
2-[3-[(1R,2S,3S)-3-hydroxy-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 12003063
2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-[3-(propan-2-yloxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 54494265
2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-(4-methylphenyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 54348327
2-[3-[3-(hydroxymethyl)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 67018785
2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 67018736
methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 69338054
2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 11294455
(Z)-7-[(1R,2R,3R)-2-[(E,3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 59075812
methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 66861034
2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 68563166

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-2-[4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The IUPAC name of 2-[3-[(2S)-2-[4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid (CID 54065437) is 2-[3-[(2S)-2-[4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.
What is the SMILES notation for 2-[3-[(2S)-2-[4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The canonical SMILES for 2-[3-[(2S)-2-[4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is O=C(O)CSCCCSC1C(=O)CC(O)[C@@H]1C=CC(O)Cc1cccc(CCF)c1.
What is the InChIKey of 2-[3-[(2S)-2-[4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The InChIKey is MCPMFIPLUXBACY-ZEVNHLFTSA-N. The full InChI is InChI=1S/C22H29FO5S2/c23-8-7-15-3-1-4-16(11-15)12-17(24)5-6-18-19(25)13-20(26)22(18)30-10-2-9-29-14-21(27)28/h1,3-6,11,17-19,22,24-25H,2,7-10,12-14H2,(H,27,28)/t17?,18-,19?,22?/m0/s1.
What are the key properties of 2-[3-[(2S)-2-[4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
2-[3-[(2S)-2-[4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid has a molecular weight of 456.60 g/mol, XLogP of 2.92, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-2-[4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is sourced from PubChem (CID 54065437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).