(3S,8R,8aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C13H19NO4 — CID 71573551

IUPAC(3S,8R,8aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESC[C@H]1C[C@@H]([C@@H]2CC[C@H]3[C@H](O)CCC(=O)N32)OC1=O
InChIInChI=1S/C13H19NO4/c1-7-6-11(18-13(7)17)9-3-2-8-10(15)4-5-12(16)14(8)9/h7-11,15H,2-6H2,1H3/t7-,8-,9-,10+,11-/m0/s1
InChIKeyZSSHWQLWUXQGSZ-MFDAYCCISA-N
MW253.30 g/mol
LogP0.45
Rot. Bonds1

About (3S,8R,8aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(3S,8R,8aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 71573551) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (3S,8R,8aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S,8R,8aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID71573551
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(3S,8R,8aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESC[C@H]1C[C@@H]([C@@H]2CC[C@H]3[C@H](O)CCC(=O)N32)OC1=O
InChIInChI=1S/C13H19NO4/c1-7-6-11(18-13(7)17)9-3-2-8-10(15)4-5-12(16)14(8)9/h7-11,15H,2-6H2,1H3/t7-,8-,9-,10+,11-/m0/s1
InChIKeyZSSHWQLWUXQGSZ-MFDAYCCISA-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,8R,8aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one 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
4-(2,2,2-Trifluoroacetyl)-octahydrofuro[3,2-b]pyridine-6-carboxylic acid
CID 167722156
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,8R,8aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (3S,8R,8aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 71573551) is (3S,8R,8aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S,8R,8aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (3S,8R,8aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is C[C@H]1C[C@@H]([C@@H]2CC[C@H]3[C@H](O)CCC(=O)N32)OC1=O.
What is the InChIKey of (3S,8R,8aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is ZSSHWQLWUXQGSZ-MFDAYCCISA-N. The full InChI is InChI=1S/C13H19NO4/c1-7-6-11(18-13(7)17)9-3-2-8-10(15)4-5-12(16)14(8)9/h7-11,15H,2-6H2,1H3/t7-,8-,9-,10+,11-/m0/s1.
What are the key properties of (3S,8R,8aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(3S,8R,8aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one 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,8R,8aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 71573551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).