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

C16H24O7 — CID 126456037

IUPAC8-[(1R,2R,3S)-2-(2-carboxyethyl)-3-hydroxy-5-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid
SMILES[2H]C([2H])(CC(=O)CC[C@H]1C(=O)C[C@H](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/h11-12,14,19H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,14+/m1/s1/i1D2,2D2,4D2
InChIKeyVNJBSPJILLFAIC-OSZDNXCMSA-N
MW334.40 g/mol
LogP1.41
Rot. Bonds11

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

8-[(1R,2R,3S)-2-(2-carboxyethyl)-3-hydroxy-5-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid (PubChem CID 126456037) has the molecular formula C16H24O7 and a molecular weight of 334.40 g/mol. Its IUPAC name is 8-[(1R,2R,3S)-2-(2-carboxyethyl)-3-hydroxy-5-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid.

Molecular Properties

Compound Name8-[(1R,2R,3S)-2-(2-carboxyethyl)-3-hydroxy-5-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid
PubChem CID126456037
Molecular FormulaC16H24O7
Molecular Weight334.40 g/mol
Exact Mass334.19
IUPAC Name8-[(1R,2R,3S)-2-(2-carboxyethyl)-3-hydroxy-5-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid
SMILES[2H]C([2H])(CC(=O)CC[C@H]1C(=O)C[C@H](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/h11-12,14,19H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,14+/m1/s1/i1D2,2D2,4D2
InChIKeyVNJBSPJILLFAIC-OSZDNXCMSA-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,3S)-2-(2-carboxyethyl)-3-hydroxy-5-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid with MolForge

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Related Compounds

Dihydroprostaglandin E1
CID 161273
13,14-dihydro-15-keto-PGE1
CID 165284
11alpha-Hydroxy-9,15-dioxo-2,3,4,5-tetranorprostane-1,20-dioic acid
CID 161468
7-[3-Hydroxy-2-(3-hydroxyoctyl)-5-oxocyclopentyl]heptanoic acid
CID 1428
7-[(1R,2S,3R)-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 15024622
tetranor-PGDM
CID 44600448
Cyclopentanepropanoic acid, 3,5-dihydroxy-2-(3-oxooctyl)-, [1R-(1alpha,2beta,3alpha,5beta)]-
CID 52195782
(+/-) Methyl-11alpha,16-dihydroxy-16-methyl-9-oxoprostan-1-oate
CID 53675869
7-Hydroxy-5,11-dioxotetranorprostane-1,16-dioic acid
CID 175456
Tetranor-PGFM
CID 3246853
13,14-dihydro-15-keto-tetranor Prostaglandin D2
CID 44600450
13,14-dihydro-15-keto-tetranor Prostaglandin E2
CID 71684706

Frequently Asked Questions

What is the IUPAC name of 8-[(1R,2R,3S)-2-(2-carboxyethyl)-3-hydroxy-5-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid?
The IUPAC name of 8-[(1R,2R,3S)-2-(2-carboxyethyl)-3-hydroxy-5-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid (CID 126456037) is 8-[(1R,2R,3S)-2-(2-carboxyethyl)-3-hydroxy-5-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid.
What is the SMILES notation for 8-[(1R,2R,3S)-2-(2-carboxyethyl)-3-hydroxy-5-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid?
The canonical SMILES for 8-[(1R,2R,3S)-2-(2-carboxyethyl)-3-hydroxy-5-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid is [2H]C([2H])(CC(=O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1CCC(=O)O)C([2H])([2H])C([2H])([2H])C(=O)O.
What is the InChIKey of 8-[(1R,2R,3S)-2-(2-carboxyethyl)-3-hydroxy-5-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid?
The InChIKey is VNJBSPJILLFAIC-OSZDNXCMSA-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/h11-12,14,19H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,14+/m1/s1/i1D2,2D2,4D2.
What are the key properties of 8-[(1R,2R,3S)-2-(2-carboxyethyl)-3-hydroxy-5-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid?
8-[(1R,2R,3S)-2-(2-carboxyethyl)-3-hydroxy-5-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,3S)-2-(2-carboxyethyl)-3-hydroxy-5-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid is sourced from PubChem (CID 126456037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).