3-[(1S,2S,3S)-3-acetyloxy-2-(8-methoxy-3,8-dioxooctyl)-5-oxocyclopentyl]propanoic acid

C19H28O8 — CID 22794368

IUPAC3-[(1S,2S,3S)-3-acetyloxy-2-(8-methoxy-3,8-dioxooctyl)-5-oxocyclopentyl]propanoic acid
SMILESCOC(=O)CCCCC(=O)CC[C@@H]1[C@@H](OC(C)=O)CC(=O)[C@H]1CCC(=O)O
InChIInChI=1S/C19H28O8/c1-12(20)27-17-11-16(22)14(9-10-18(23)24)15(17)8-7-13(21)5-3-4-6-19(25)26-2/h14-15,17H,3-11H2,1-2H3,(H,23,24)/t14-,15-,17-/m0/s1
InChIKeyNTILYFAHNILRNF-ZOBUZTSGSA-N
MW384.43 g/mol
LogP2.07
Rot. Bonds12

About 3-[(1S,2S,3S)-3-acetyloxy-2-(8-methoxy-3,8-dioxooctyl)-5-oxocyclopentyl]propanoic acid

3-[(1S,2S,3S)-3-acetyloxy-2-(8-methoxy-3,8-dioxooctyl)-5-oxocyclopentyl]propanoic acid (PubChem CID 22794368) has the molecular formula C19H28O8 and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-[(1S,2S,3S)-3-acetyloxy-2-(8-methoxy-3,8-dioxooctyl)-5-oxocyclopentyl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2S,3S)-3-acetyloxy-2-(8-methoxy-3,8-dioxooctyl)-5-oxocyclopentyl]propanoic acid
PubChem CID22794368
Molecular FormulaC19H28O8
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name3-[(1S,2S,3S)-3-acetyloxy-2-(8-methoxy-3,8-dioxooctyl)-5-oxocyclopentyl]propanoic acid
SMILESCOC(=O)CCCCC(=O)CC[C@@H]1[C@@H](OC(C)=O)CC(=O)[C@H]1CCC(=O)O
InChIInChI=1S/C19H28O8/c1-12(20)27-17-11-16(22)14(9-10-18(23)24)15(17)8-7-13(21)5-3-4-6-19(25)26-2/h14-15,17H,3-11H2,1-2H3,(H,23,24)/t14-,15-,17-/m0/s1
InChIKeyNTILYFAHNILRNF-ZOBUZTSGSA-N
XLogP2.07
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,3S)-3-acetyloxy-2-(8-methoxy-3,8-dioxooctyl)-5-oxocyclopentyl]propanoic acid?
The IUPAC name of 3-[(1S,2S,3S)-3-acetyloxy-2-(8-methoxy-3,8-dioxooctyl)-5-oxocyclopentyl]propanoic acid (CID 22794368) is 3-[(1S,2S,3S)-3-acetyloxy-2-(8-methoxy-3,8-dioxooctyl)-5-oxocyclopentyl]propanoic acid.
What is the SMILES notation for 3-[(1S,2S,3S)-3-acetyloxy-2-(8-methoxy-3,8-dioxooctyl)-5-oxocyclopentyl]propanoic acid?
The canonical SMILES for 3-[(1S,2S,3S)-3-acetyloxy-2-(8-methoxy-3,8-dioxooctyl)-5-oxocyclopentyl]propanoic acid is COC(=O)CCCCC(=O)CC[C@@H]1[C@@H](OC(C)=O)CC(=O)[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(1S,2S,3S)-3-acetyloxy-2-(8-methoxy-3,8-dioxooctyl)-5-oxocyclopentyl]propanoic acid?
The InChIKey is NTILYFAHNILRNF-ZOBUZTSGSA-N. The full InChI is InChI=1S/C19H28O8/c1-12(20)27-17-11-16(22)14(9-10-18(23)24)15(17)8-7-13(21)5-3-4-6-19(25)26-2/h14-15,17H,3-11H2,1-2H3,(H,23,24)/t14-,15-,17-/m0/s1.
What are the key properties of 3-[(1S,2S,3S)-3-acetyloxy-2-(8-methoxy-3,8-dioxooctyl)-5-oxocyclopentyl]propanoic acid?
3-[(1S,2S,3S)-3-acetyloxy-2-(8-methoxy-3,8-dioxooctyl)-5-oxocyclopentyl]propanoic acid has a molecular weight of 384.43 g/mol, XLogP of 2.07, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,3S)-3-acetyloxy-2-(8-methoxy-3,8-dioxooctyl)-5-oxocyclopentyl]propanoic acid is sourced from PubChem (CID 22794368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).