4'-hydroxy-3'-methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one

C18H27NO5 — CID 72999177

IUPAC4'-hydroxy-3'-methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
SMILESCC1CC(C2CCC3N2CCCCC32OC(=O)C(C)C2O)OC1=O
InChIInChI=1S/C18H27NO5/c1-10-9-13(23-16(10)21)12-5-6-14-18(7-3-4-8-19(12)14)15(20)11(2)17(22)24-18/h10-15,20H,3-9H2,1-2H3
InChIKeyUWDIPKSFCOQITE-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.25
Rot. Bonds1

About 4'-hydroxy-3'-methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one

4'-hydroxy-3'-methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one (PubChem CID 72999177) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4'-hydroxy-3'-methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one.

Molecular Properties

Compound Name4'-hydroxy-3'-methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
PubChem CID72999177
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name4'-hydroxy-3'-methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
SMILESCC1CC(C2CCC3N2CCCCC32OC(=O)C(C)C2O)OC1=O
InChIInChI=1S/C18H27NO5/c1-10-9-13(23-16(10)21)12-5-6-14-18(7-3-4-8-19(12)14)15(20)11(2)17(22)24-18/h10-15,20H,3-9H2,1-2H3
InChIKeyUWDIPKSFCOQITE-UHFFFAOYSA-N
XLogP1.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4'-hydroxy-3'-methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one with MolForge

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Related Compounds

Croomine
CID 3085457
6alpha-Hydroxycroomine
CID 101391358
methyl (2S)-3-[(1S,3S,4S,5S,11S)-4-ethyl-5-hydroxy-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate
CID 90655428
Tuberospironine
CID 11537361
(2S,3R,3aR,6S,6aR)-3-[(3S,9R,9aS)-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 101160221
Stemonidine
CID 5250922
3-Methyl-11-(4-methyl-5-oxooxolan-2-yl)-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-one
CID 12442987
(3S,3'S,8S,9R,9aR)-8-methoxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
CID 24721470
(3'S,4'S,9S,9aS)-4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione
CID 101449918
3'-Methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
CID 162891619
4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione
CID 163095562
(1S,2R,3S,6R,11S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-one
CID 11174276

Frequently Asked Questions

What is the IUPAC name of 4'-hydroxy-3'-methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one?
The IUPAC name of 4'-hydroxy-3'-methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one (CID 72999177) is 4'-hydroxy-3'-methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one.
What is the SMILES notation for 4'-hydroxy-3'-methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one?
The canonical SMILES for 4'-hydroxy-3'-methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one is CC1CC(C2CCC3N2CCCCC32OC(=O)C(C)C2O)OC1=O.
What is the InChIKey of 4'-hydroxy-3'-methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one?
The InChIKey is UWDIPKSFCOQITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-10-9-13(23-16(10)21)12-5-6-14-18(7-3-4-8-19(12)14)15(20)11(2)17(22)24-18/h10-15,20H,3-9H2,1-2H3.
What are the key properties of 4'-hydroxy-3'-methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one?
4'-hydroxy-3'-methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one has a molecular weight of 337.42 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-hydroxy-3'-methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one is sourced from PubChem (CID 72999177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).