(3S,3'R,8S,8aS)-3-(hydroxymethyl)-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione

C13H19NO4 — CID 71546050

IUPAC(3S,3'R,8S,8aS)-3-(hydroxymethyl)-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione
SMILESC[C@@H]1C[C@]2(CCC(=O)N3[C@H](CO)CC[C@H]32)OC1=O
InChIInChI=1S/C13H19NO4/c1-8-6-13(18-12(8)17)5-4-11(16)14-9(7-15)2-3-10(13)14/h8-10,15H,2-7H2,1H3/t8-,9+,10+,13+/m1/s1
InChIKeyUSERBYPNRMACAB-QYTUQVAYSA-N
MW253.30 g/mol
LogP0.45
Rot. Bonds1

About (3S,3'R,8S,8aS)-3-(hydroxymethyl)-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione

(3S,3'R,8S,8aS)-3-(hydroxymethyl)-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione (PubChem CID 71546050) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (3S,3'R,8S,8aS)-3-(hydroxymethyl)-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione.

Molecular Properties

Compound Name(3S,3'R,8S,8aS)-3-(hydroxymethyl)-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione
PubChem CID71546050
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(3S,3'R,8S,8aS)-3-(hydroxymethyl)-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione
SMILESC[C@@H]1C[C@]2(CCC(=O)N3[C@H](CO)CC[C@H]32)OC1=O
InChIInChI=1S/C13H19NO4/c1-8-6-13(18-12(8)17)5-4-11(16)14-9(7-15)2-3-10(13)14/h8-10,15H,2-7H2,1H3/t8-,9+,10+,13+/m1/s1
InChIKeyUSERBYPNRMACAB-QYTUQVAYSA-N
XLogP0.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3'R,8S,8aS)-3-(hydroxymethyl)-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione with MolForge

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Related Compounds

Sessilifoliamide J
CID 71546094
methyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 58289570
4-[(tert-butoxy)carbonyl]-octahydrofuro[3,2-b]pyridine-6-carboxylic acid, Mixture of diastereomers
CID 141429206
(3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 11008929
(3S,3'R,8R,8aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione
CID 71573467
(1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 134853765
Acetic acid, 3-(2-hydroxy-2-methyl-3-oxooctahydroindolizin-6-yl)propyl ester
CID 619618
tert-butyl (3S,6S,7S,8aR)-6-amino-7-(hydroxymethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 11185213
tert-butyl (3S,6R,7R,8aS)-6-amino-7-(hydroxymethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 11312150
methyl 8-hydroxy-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 13711178
6-(2-carboxyethyl)-8-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 20195987
methyl (1R,3S,6R,8aR)-6-tert-butyl-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 58289520

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,8S,8aS)-3-(hydroxymethyl)-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione?
The IUPAC name of (3S,3'R,8S,8aS)-3-(hydroxymethyl)-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione (CID 71546050) is (3S,3'R,8S,8aS)-3-(hydroxymethyl)-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione.
What is the SMILES notation for (3S,3'R,8S,8aS)-3-(hydroxymethyl)-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione?
The canonical SMILES for (3S,3'R,8S,8aS)-3-(hydroxymethyl)-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione is C[C@@H]1C[C@]2(CCC(=O)N3[C@H](CO)CC[C@H]32)OC1=O.
What is the InChIKey of (3S,3'R,8S,8aS)-3-(hydroxymethyl)-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione?
The InChIKey is USERBYPNRMACAB-QYTUQVAYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8-6-13(18-12(8)17)5-4-11(16)14-9(7-15)2-3-10(13)14/h8-10,15H,2-7H2,1H3/t8-,9+,10+,13+/m1/s1.
What are the key properties of (3S,3'R,8S,8aS)-3-(hydroxymethyl)-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione?
(3S,3'R,8S,8aS)-3-(hydroxymethyl)-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione has a molecular weight of 253.30 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,8S,8aS)-3-(hydroxymethyl)-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione is sourced from PubChem (CID 71546050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).