(1-acetyloxy-9a-hydroxy-3,7-dioxo-1,2,5,8,8a,9-hexahydrocyclopenta[f]indolizin-2-yl) acetate

C15H17NO7 — CID 142701303

IUPAC(1-acetyloxy-9a-hydroxy-3,7-dioxo-1,2,5,8,8a,9-hexahydrocyclopenta[f]indolizin-2-yl) acetate
SMILESCC(=O)OC1C(=O)N2CC3=CC(=O)CC3CC2(O)C1OC(C)=O
InChIInChI=1S/C15H17NO7/c1-7(17)22-12-13(23-8(2)18)15(21)5-9-3-11(19)4-10(9)6-16(15)14(12)20/h4,9,12-13,21H,3,5-6H2,1-2H3
InChIKeyVSNRCTQCCOXJCM-UHFFFAOYSA-N
MW323.30 g/mol
LogP-0.70
Rot. Bonds2

About (1-acetyloxy-9a-hydroxy-3,7-dioxo-1,2,5,8,8a,9-hexahydrocyclopenta[f]indolizin-2-yl) acetate

(1-acetyloxy-9a-hydroxy-3,7-dioxo-1,2,5,8,8a,9-hexahydrocyclopenta[f]indolizin-2-yl) acetate (PubChem CID 142701303) has the molecular formula C15H17NO7 and a molecular weight of 323.30 g/mol. Its IUPAC name is (1-acetyloxy-9a-hydroxy-3,7-dioxo-1,2,5,8,8a,9-hexahydrocyclopenta[f]indolizin-2-yl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-9a-hydroxy-3,7-dioxo-1,2,5,8,8a,9-hexahydrocyclopenta[f]indolizin-2-yl) acetate
PubChem CID142701303
Molecular FormulaC15H17NO7
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Name(1-acetyloxy-9a-hydroxy-3,7-dioxo-1,2,5,8,8a,9-hexahydrocyclopenta[f]indolizin-2-yl) acetate
SMILESCC(=O)OC1C(=O)N2CC3=CC(=O)CC3CC2(O)C1OC(C)=O
InChIInChI=1S/C15H17NO7/c1-7(17)22-12-13(23-8(2)18)15(21)5-9-3-11(19)4-10(9)6-16(15)14(12)20/h4,9,12-13,21H,3,5-6H2,1-2H3
InChIKeyVSNRCTQCCOXJCM-UHFFFAOYSA-N
XLogP-0.70
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101063756
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926
[(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate
CID 102353122
[(3S,4S,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate
CID 102353121
methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate
CID 102368825
(5R)-5-acetyloxy-3-oxocyclopentene-1-carboxylic acid
CID 131142787
[1-methyl-3-(methylamino)-4-oxoazetidin-2-yl] acetate
CID 54257749
(2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate
CID 71342936
[(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate
CID 22812774
[(3R)-2,2-dimethyl-4-oxoazetidin-3-yl] acetate
CID 59991126
(6-acetyloxy-1-methyl-2-oxo-4,5-diphenylpiperidin-3-yl) acetate
CID 102316172
(6aS)-2-butyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 68559403

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-9a-hydroxy-3,7-dioxo-1,2,5,8,8a,9-hexahydrocyclopenta[f]indolizin-2-yl) acetate?
The IUPAC name of (1-acetyloxy-9a-hydroxy-3,7-dioxo-1,2,5,8,8a,9-hexahydrocyclopenta[f]indolizin-2-yl) acetate (CID 142701303) is (1-acetyloxy-9a-hydroxy-3,7-dioxo-1,2,5,8,8a,9-hexahydrocyclopenta[f]indolizin-2-yl) acetate.
What is the SMILES notation for (1-acetyloxy-9a-hydroxy-3,7-dioxo-1,2,5,8,8a,9-hexahydrocyclopenta[f]indolizin-2-yl) acetate?
The canonical SMILES for (1-acetyloxy-9a-hydroxy-3,7-dioxo-1,2,5,8,8a,9-hexahydrocyclopenta[f]indolizin-2-yl) acetate is CC(=O)OC1C(=O)N2CC3=CC(=O)CC3CC2(O)C1OC(C)=O.
What is the InChIKey of (1-acetyloxy-9a-hydroxy-3,7-dioxo-1,2,5,8,8a,9-hexahydrocyclopenta[f]indolizin-2-yl) acetate?
The InChIKey is VSNRCTQCCOXJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO7/c1-7(17)22-12-13(23-8(2)18)15(21)5-9-3-11(19)4-10(9)6-16(15)14(12)20/h4,9,12-13,21H,3,5-6H2,1-2H3.
What are the key properties of (1-acetyloxy-9a-hydroxy-3,7-dioxo-1,2,5,8,8a,9-hexahydrocyclopenta[f]indolizin-2-yl) acetate?
(1-acetyloxy-9a-hydroxy-3,7-dioxo-1,2,5,8,8a,9-hexahydrocyclopenta[f]indolizin-2-yl) acetate has a molecular weight of 323.30 g/mol, XLogP of -0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-9a-hydroxy-3,7-dioxo-1,2,5,8,8a,9-hexahydrocyclopenta[f]indolizin-2-yl) acetate is sourced from PubChem (CID 142701303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).