(3S,3'R,6R,9S,9aS)-6-hydroxy-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

C18H27NO5 — CID 101391358

IUPAC(3S,3'R,6R,9S,9aS)-6-hydroxy-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
SMILESC[C@@H]1C[C@]2(CC[C@@H](O)CN3[C@H]2CC[C@H]3[C@@H]2C[C@H](C)C(=O)O2)OC1=O
InChIInChI=1S/C18H27NO5/c1-10-7-14(23-16(10)21)13-3-4-15-18(8-11(2)17(22)24-18)6-5-12(20)9-19(13)15/h10-15,20H,3-9H2,1-2H3/t10-,11+,12+,13-,14-,15-,18-/m0/s1
InChIKeyXGXUPXRXXQAJRW-ZWLIXYBTSA-N
MW337.42 g/mol
LogP1.25
Rot. Bonds1

About (3S,3'R,6R,9S,9aS)-6-hydroxy-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

(3S,3'R,6R,9S,9aS)-6-hydroxy-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 (PubChem CID 101391358) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3S,3'R,6R,9S,9aS)-6-hydroxy-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.

Molecular Properties

Compound Name(3S,3'R,6R,9S,9aS)-6-hydroxy-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
PubChem CID101391358
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name(3S,3'R,6R,9S,9aS)-6-hydroxy-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
SMILESC[C@@H]1C[C@]2(CC[C@@H](O)CN3[C@H]2CC[C@H]3[C@@H]2C[C@H](C)C(=O)O2)OC1=O
InChIInChI=1S/C18H27NO5/c1-10-7-14(23-16(10)21)13-3-4-15-18(8-11(2)17(22)24-18)6-5-12(20)9-19(13)15/h10-15,20H,3-9H2,1-2H3/t10-,11+,12+,13-,14-,15-,18-/m0/s1
InChIKeyXGXUPXRXXQAJRW-ZWLIXYBTSA-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 (3S,3'R,6R,9S,9aS)-6-hydroxy-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 with MolForge

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Related Compounds

Croomine
CID 3085457
methyl (2S)-3-[(1S,3S,4R,5R,11S)-4-ethyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate
CID 90655427
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
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'-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
(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
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
(3S,3'R,9R,9aR)-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 101290204
(3R,5R)-3-methyl-5-[4-[(2R)-2-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]pyrrolidin-1-yl]butyl]oxolan-2-one
CID 101518052

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,6R,9S,9aS)-6-hydroxy-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?
The IUPAC name of (3S,3'R,6R,9S,9aS)-6-hydroxy-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 101391358) is (3S,3'R,6R,9S,9aS)-6-hydroxy-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.
What is the SMILES notation for (3S,3'R,6R,9S,9aS)-6-hydroxy-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?
The canonical SMILES for (3S,3'R,6R,9S,9aS)-6-hydroxy-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 is C[C@@H]1C[C@]2(CC[C@@H](O)CN3[C@H]2CC[C@H]3[C@@H]2C[C@H](C)C(=O)O2)OC1=O.
What is the InChIKey of (3S,3'R,6R,9S,9aS)-6-hydroxy-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?
The InChIKey is XGXUPXRXXQAJRW-ZWLIXYBTSA-N. The full InChI is InChI=1S/C18H27NO5/c1-10-7-14(23-16(10)21)13-3-4-15-18(8-11(2)17(22)24-18)6-5-12(20)9-19(13)15/h10-15,20H,3-9H2,1-2H3/t10-,11+,12+,13-,14-,15-,18-/m0/s1.
What are the key properties of (3S,3'R,6R,9S,9aS)-6-hydroxy-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?
(3S,3'R,6R,9S,9aS)-6-hydroxy-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 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 (3S,3'R,6R,9S,9aS)-6-hydroxy-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 is sourced from PubChem (CID 101391358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).