7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid

C20H32O6 — CID 35021492

IUPAC7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O
InChIInChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18-/m0/s1
InChIKeyROUDCKODIMKLNO-DVSMABSXSA-N
MW368.47 g/mol
LogP2.65
Rot. Bonds13

About 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid

7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid (PubChem CID 35021492) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
PubChem CID35021492
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O
InChIInChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18-/m0/s1
InChIKeyROUDCKODIMKLNO-DVSMABSXSA-N
XLogP2.65
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.65
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

5-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 125334450
5-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 171116178
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
(E,8R)-8-hydroxy-10-[(1R,2S,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116272
7-[(2R,3S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 171152416
7-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283
4-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyundec-1-enyl]-5-oxocyclopentyl]butanoic acid
CID 154734353
3-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanoic acid
CID 3080729
(E,9S)-11-[(1S,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-9-hydroxyundec-10-enoic acid
CID 131839836
(2R,3R,4R)-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70574031

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid?
The IUPAC name of 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid (CID 35021492) is 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid?
The canonical SMILES for 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid is CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid?
The InChIKey is ROUDCKODIMKLNO-DVSMABSXSA-N. The full InChI is InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18-/m0/s1.
What are the key properties of 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid?
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid has a molecular weight of 368.47 g/mol, XLogP of 2.65, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid is sourced from PubChem (CID 35021492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).