7-[(1R,2R,3R)-3-(2-hydroxyethylsulfanyl)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid

C23H40O5S — CID 57242752

IUPAC7-[(1R,2R,3R)-3-(2-hydroxyethylsulfanyl)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
SMILESCCCC(C)C(O)CC=C[C@H]1[C@H](SCCO)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C23H40O5S/c1-3-9-17(2)20(25)12-8-11-19-18(10-6-4-5-7-13-23(27)28)21(26)16-22(19)29-15-14-24/h8,11,17-20,22,24-25H,3-7,9-10,12-16H2,1-2H3,(H,27,28)/t17?,18-,19-,20?,22-/m1/s1
InChIKeyYONFBCLUVXPVGQ-SPFHDNFTSA-N
MW428.64 g/mol
LogP4.45
Rot. Bonds16

About 7-[(1R,2R,3R)-3-(2-hydroxyethylsulfanyl)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R,3R)-3-(2-hydroxyethylsulfanyl)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid (PubChem CID 57242752) has the molecular formula C23H40O5S and a molecular weight of 428.64 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-3-(2-hydroxyethylsulfanyl)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-3-(2-hydroxyethylsulfanyl)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
PubChem CID57242752
Molecular FormulaC23H40O5S
Molecular Weight428.64 g/mol
Exact Mass428.26
IUPAC Name7-[(1R,2R,3R)-3-(2-hydroxyethylsulfanyl)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
SMILESCCCC(C)C(O)CC=C[C@H]1[C@H](SCCO)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C23H40O5S/c1-3-9-17(2)20(25)12-8-11-19-18(10-6-4-5-7-13-23(27)28)21(26)16-22(19)29-15-14-24/h8,11,17-20,22,24-25H,3-7,9-10,12-16H2,1-2H3,(H,27,28)/t17?,18-,19-,20?,22-/m1/s1
InChIKeyYONFBCLUVXPVGQ-SPFHDNFTSA-N
XLogP4.45
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one
CID 22820291
ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate
CID 57050180
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085
7-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283212
(E,8S)-8-hydroxy-10-[(1S,2R,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116277
7-[(2R,3S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 171152416
(E,8R)-8-hydroxy-10-[(1R,2S,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116272
7-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283
7-[3-hydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic acid
CID 14445792
5-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 171116178
5-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 125334450
5-[(1R,2S,3S)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]pentanoic acid
CID 171116212

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-3-(2-hydroxyethylsulfanyl)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-3-(2-hydroxyethylsulfanyl)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid (CID 57242752) is 7-[(1R,2R,3R)-3-(2-hydroxyethylsulfanyl)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-3-(2-hydroxyethylsulfanyl)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-3-(2-hydroxyethylsulfanyl)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid is CCCC(C)C(O)CC=C[C@H]1[C@H](SCCO)CC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R,3R)-3-(2-hydroxyethylsulfanyl)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid?
The InChIKey is YONFBCLUVXPVGQ-SPFHDNFTSA-N. The full InChI is InChI=1S/C23H40O5S/c1-3-9-17(2)20(25)12-8-11-19-18(10-6-4-5-7-13-23(27)28)21(26)16-22(19)29-15-14-24/h8,11,17-20,22,24-25H,3-7,9-10,12-16H2,1-2H3,(H,27,28)/t17?,18-,19-,20?,22-/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-3-(2-hydroxyethylsulfanyl)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R,3R)-3-(2-hydroxyethylsulfanyl)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid has a molecular weight of 428.64 g/mol, XLogP of 4.45, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-3-(2-hydroxyethylsulfanyl)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 57242752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).