4-[[(2S)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylmethyl]benzoic acid

C24H32O5S — CID 90865592

IUPAC4-[[(2S)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylmethyl]benzoic acid
SMILESCCCC1(C(O)CC=C[C@H]2C(O)CC(=O)C2SCc2ccc(C(=O)O)cc2)CCC1
InChIInChI=1S/C24H32O5S/c1-2-11-24(12-4-13-24)21(27)6-3-5-18-19(25)14-20(26)22(18)30-15-16-7-9-17(10-8-16)23(28)29/h3,5,7-10,18-19,21-22,25,27H,2,4,6,11-15H2,1H3,(H,28,29)/t18-,19?,21?,22?/m0/s1
InChIKeyYGLGABGIGGVTMA-RZMUKEPRSA-N
MW432.58 g/mol
LogP4.21
Rot. Bonds10

About 4-[[(2S)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylmethyl]benzoic acid

4-[[(2S)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylmethyl]benzoic acid (PubChem CID 90865592) has the molecular formula C24H32O5S and a molecular weight of 432.58 g/mol. Its IUPAC name is 4-[[(2S)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylmethyl]benzoic acid
PubChem CID90865592
Molecular FormulaC24H32O5S
Molecular Weight432.58 g/mol
Exact Mass432.20
IUPAC Name4-[[(2S)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylmethyl]benzoic acid
SMILESCCCC1(C(O)CC=C[C@H]2C(O)CC(=O)C2SCc2ccc(C(=O)O)cc2)CCC1
InChIInChI=1S/C24H32O5S/c1-2-11-24(12-4-13-24)21(27)6-3-5-18-19(25)14-20(26)22(18)30-15-16-7-9-17(10-8-16)23(28)29/h3,5,7-10,18-19,21-22,25,27H,2,4,6,11-15H2,1H3,(H,28,29)/t18-,19?,21?,22?/m0/s1
InChIKeyYGLGABGIGGVTMA-RZMUKEPRSA-N
XLogP4.21
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(1R,2R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 59962762
methyl 4-[[(2S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylmethyl]benzoate
CID 59962741
4-[2-[(1R,2R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid
CID 91270743
methyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 69338434
methyl 4-[[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]methylsulfanyl]benzoate
CID 90894569
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one
CID 22806598
(Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35021659
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoate
CID 5311035
methyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate
CID 90866438
4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 59788311
4-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-3-methoxy-5-oxocyclopentyl]ethyl]benzoic acid
CID 59962765
(2R,3R,4R)-2-[(Z)-hept-2-enyl]-3-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-4-methylcyclopentan-1-one
CID 59070713

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[(2S)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylmethyl]benzoic acid (CID 90865592) is 4-[[(2S)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[(2S)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[(2S)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylmethyl]benzoic acid is CCCC1(C(O)CC=C[C@H]2C(O)CC(=O)C2SCc2ccc(C(=O)O)cc2)CCC1.
What is the InChIKey of 4-[[(2S)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylmethyl]benzoic acid?
The InChIKey is YGLGABGIGGVTMA-RZMUKEPRSA-N. The full InChI is InChI=1S/C24H32O5S/c1-2-11-24(12-4-13-24)21(27)6-3-5-18-19(25)14-20(26)22(18)30-15-16-7-9-17(10-8-16)23(28)29/h3,5,7-10,18-19,21-22,25,27H,2,4,6,11-15H2,1H3,(H,28,29)/t18-,19?,21?,22?/m0/s1.
What are the key properties of 4-[[(2S)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylmethyl]benzoic acid?
4-[[(2S)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylmethyl]benzoic acid has a molecular weight of 432.58 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 90865592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).