(3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid

C20H36O5 — CID 44552578

IUPAC(3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid
SMILESCCCCC[C@H](O)CCC1C(=O)CC[C@@H]1CCCC[C@@H](O)CC(=O)O
InChIInChI=1S/C20H36O5/c1-2-3-4-8-16(21)11-12-18-15(10-13-19(18)23)7-5-6-9-17(22)14-20(24)25/h15-18,21-22H,2-14H2,1H3,(H,24,25)/t15-,16-,17+,18?/m0/s1
InChIKeyDNQXTSKXJTWCQK-XNHLSEOASA-N
MW356.50 g/mol
LogP3.70
Rot. Bonds14

About (3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid

(3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid (PubChem CID 44552578) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is (3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid
PubChem CID44552578
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name(3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid
SMILESCCCCC[C@H](O)CCC1C(=O)CC[C@@H]1CCCC[C@@H](O)CC(=O)O
InChIInChI=1S/C20H36O5/c1-2-3-4-8-16(21)11-12-18-15(10-13-19(18)23)7-5-6-9-17(22)14-20(24)25/h15-18,21-22H,2-14H2,1H3,(H,24,25)/t15-,16-,17+,18?/m0/s1
InChIKeyDNQXTSKXJTWCQK-XNHLSEOASA-N
XLogP3.70
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
CID 54244961
ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate
CID 54373050
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
3-hydroxyoctanoic acid
CID 159718411
3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 18595037
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid
CID 163826254
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one
CID 90787158
trans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one
CID 69463201

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid?
The IUPAC name of (3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid (CID 44552578) is (3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for (3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid?
The canonical SMILES for (3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid is CCCCC[C@H](O)CCC1C(=O)CC[C@@H]1CCCC[C@@H](O)CC(=O)O.
What is the InChIKey of (3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid?
The InChIKey is DNQXTSKXJTWCQK-XNHLSEOASA-N. The full InChI is InChI=1S/C20H36O5/c1-2-3-4-8-16(21)11-12-18-15(10-13-19(18)23)7-5-6-9-17(22)14-20(24)25/h15-18,21-22H,2-14H2,1H3,(H,24,25)/t15-,16-,17+,18?/m0/s1.
What are the key properties of (3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid?
(3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid has a molecular weight of 356.50 g/mol, XLogP of 3.70, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 44552578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).