8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid

C16H24O7 — CID 87094813

IUPAC8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid
SMILES[2H]C([2H])(CC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCC(=O)O)C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C16H24O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-13,18H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-/m1/s1/i1D2,2D2,4D2
InChIKeyZJAZCYLYLVCSNH-VFBFAAMGSA-N
MW334.40 g/mol
LogP1.41
Rot. Bonds11

About 8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid

8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid (PubChem CID 87094813) has the molecular formula C16H24O7 and a molecular weight of 334.40 g/mol. Its IUPAC name is 8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid.

Molecular Properties

Compound Name8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid
PubChem CID87094813
Molecular FormulaC16H24O7
Molecular Weight334.40 g/mol
Exact Mass334.19
IUPAC Name8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid
SMILES[2H]C([2H])(CC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCC(=O)O)C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C16H24O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-13,18H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-/m1/s1/i1D2,2D2,4D2
InChIKeyZJAZCYLYLVCSNH-VFBFAAMGSA-N
XLogP1.41
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid with MolForge

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Launch Full Analysis

Related Compounds

8-[(1R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid
CID 71684390
8-[(1R,2R,5S)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid
CID 35022131
3-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]propanoic acid
CID 21322074
8-[(1R,2R,5R)-2-(carboxymethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid
CID 71751558
7-[(1R,2R,5R)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 35028414
7-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
CID 4307039
(Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
CID 5280711
7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]heptanoate
CID 40565475
7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid
CID 20556063
2,2,4,4-tetradeuterio-7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 131709045
7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 67578151
4-[2-[3-hydroxy-2-[4-[3-(methoxymethyl)phenyl]-3-oxobutyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid
CID 91381816

Frequently Asked Questions

What is the IUPAC name of 8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid?
The IUPAC name of 8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid (CID 87094813) is 8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid.
What is the SMILES notation for 8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid?
The canonical SMILES for 8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid is [2H]C([2H])(CC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCC(=O)O)C([2H])([2H])C([2H])([2H])C(=O)O.
What is the InChIKey of 8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid?
The InChIKey is ZJAZCYLYLVCSNH-VFBFAAMGSA-N. The full InChI is InChI=1S/C16H24O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-13,18H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-/m1/s1/i1D2,2D2,4D2.
What are the key properties of 8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid?
8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid has a molecular weight of 334.40 g/mol, XLogP of 1.41, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid is sourced from PubChem (CID 87094813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).