(3S,3'R,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one

C19H29NO5 — CID 162841339

IUPAC(3S,3'R,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
SMILESC[C@H]1C[C@@](C)([C@@H]2CC[C@@H]3N2CCCC[C@]32OC(=O)[C@H](C)[C@H]2O)OC1=O
InChIInChI=1S/C19H29NO5/c1-11-10-18(3,24-16(11)22)13-6-7-14-19(8-4-5-9-20(13)14)15(21)12(2)17(23)25-19/h11-15,21H,4-10H2,1-3H3/t11-,12+,13-,14-,15+,18-,19-/m0/s1
InChIKeyKISAMKSOYMKSQF-VOLJYCQOSA-N
MW351.44 g/mol
LogP1.64
Rot. Bonds1

About (3S,3'R,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one

(3S,3'R,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one (PubChem CID 162841339) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is (3S,3'R,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[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,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
PubChem CID162841339
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name(3S,3'R,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
SMILESC[C@H]1C[C@@](C)([C@@H]2CC[C@@H]3N2CCCC[C@]32OC(=O)[C@H](C)[C@H]2O)OC1=O
InChIInChI=1S/C19H29NO5/c1-11-10-18(3,24-16(11)22)13-6-7-14-19(8-4-5-9-20(13)14)15(21)12(2)17(23)25-19/h11-15,21H,4-10H2,1-3H3/t11-,12+,13-,14-,15+,18-,19-/m0/s1
InChIKeyKISAMKSOYMKSQF-VOLJYCQOSA-N
XLogP1.64
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,3'R,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[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

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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 (3S,3'R,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[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,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one (CID 162841339) is (3S,3'R,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[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,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[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,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one is C[C@H]1C[C@@](C)([C@@H]2CC[C@@H]3N2CCCC[C@]32OC(=O)[C@H](C)[C@H]2O)OC1=O.
What is the InChIKey of (3S,3'R,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one?
The InChIKey is KISAMKSOYMKSQF-VOLJYCQOSA-N. The full InChI is InChI=1S/C19H29NO5/c1-11-10-18(3,24-16(11)22)13-6-7-14-19(8-4-5-9-20(13)14)15(21)12(2)17(23)25-19/h11-15,21H,4-10H2,1-3H3/t11-,12+,13-,14-,15+,18-,19-/m0/s1.
What are the key properties of (3S,3'R,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one?
(3S,3'R,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one has a molecular weight of 351.44 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one is sourced from PubChem (CID 162841339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).