(1S,2S,7S,8aS)-7-hydroxy-1,2-bis(methoxymethoxy)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C12H21NO6 — CID 10826236

IUPAC(1S,2S,7S,8aS)-7-hydroxy-1,2-bis(methoxymethoxy)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCOCO[C@@H]1[C@@H](OCOC)CN2C(=O)C[C@@H](O)C[C@@H]12
InChIInChI=1S/C12H21NO6/c1-16-6-18-10-5-13-9(12(10)19-7-17-2)3-8(14)4-11(13)15/h8-10,12,14H,3-7H2,1-2H3/t8-,9-,10-,12-/m0/s1
InChIKeyXGNZRAMBEQAYDU-GMOBBJLQSA-N
MW275.30 g/mol
LogP-0.67
Rot. Bonds6

About (1S,2S,7S,8aS)-7-hydroxy-1,2-bis(methoxymethoxy)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(1S,2S,7S,8aS)-7-hydroxy-1,2-bis(methoxymethoxy)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 10826236) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is (1S,2S,7S,8aS)-7-hydroxy-1,2-bis(methoxymethoxy)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1S,2S,7S,8aS)-7-hydroxy-1,2-bis(methoxymethoxy)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID10826236
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name(1S,2S,7S,8aS)-7-hydroxy-1,2-bis(methoxymethoxy)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCOCO[C@@H]1[C@@H](OCOC)CN2C(=O)C[C@@H](O)C[C@@H]12
InChIInChI=1S/C12H21NO6/c1-16-6-18-10-5-13-9(12(10)19-7-17-2)3-8(14)4-11(13)15/h8-10,12,14H,3-7H2,1-2H3/t8-,9-,10-,12-/m0/s1
InChIKeyXGNZRAMBEQAYDU-GMOBBJLQSA-N
XLogP-0.67
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,2S,7S,8aS)-7-hydroxy-1,2-bis(methoxymethoxy)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-12-methoxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 73201092
(1S,6S,7S,8R,8aS)-7,8-dihydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 42636502
4-hydroxy-1-[4-(methoxymethyl)phenyl]pyrrolidin-2-one
CID 168702249
methyl (1S,2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446795
(3R,4S)-3,4-bis(methoxymethoxy)oxolan-2-ol
CID 134850656
methyl 2-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]acetate
CID 86316250
(1S,5R,7R)-7-(methoxymethoxy)bicyclo[3.2.1]octan-2-one
CID 131862266
tert-butyl (2S,3R,4aS,5S,8aR)-5-(hydroxymethyl)-3-(methoxymethoxy)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 164667854
methyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate
CID 76554597
tert-butyl (2S,4R)-4-hydroxy-2-methyl-6-oxopiperidine-1-carboxylate
CID 102357347
2-(2,3-dichloro-6-methoxyphenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 175799748
1-[(2S,3R,4R,5R)-2-(1,3-dithian-2-yl)-3,4,5-tris(methoxymethoxy)piperidin-1-yl]ethanone
CID 11845546

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,8aS)-7-hydroxy-1,2-bis(methoxymethoxy)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (1S,2S,7S,8aS)-7-hydroxy-1,2-bis(methoxymethoxy)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 10826236) is (1S,2S,7S,8aS)-7-hydroxy-1,2-bis(methoxymethoxy)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (1S,2S,7S,8aS)-7-hydroxy-1,2-bis(methoxymethoxy)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (1S,2S,7S,8aS)-7-hydroxy-1,2-bis(methoxymethoxy)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is COCO[C@@H]1[C@@H](OCOC)CN2C(=O)C[C@@H](O)C[C@@H]12.
What is the InChIKey of (1S,2S,7S,8aS)-7-hydroxy-1,2-bis(methoxymethoxy)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is XGNZRAMBEQAYDU-GMOBBJLQSA-N. The full InChI is InChI=1S/C12H21NO6/c1-16-6-18-10-5-13-9(12(10)19-7-17-2)3-8(14)4-11(13)15/h8-10,12,14H,3-7H2,1-2H3/t8-,9-,10-,12-/m0/s1.
What are the key properties of (1S,2S,7S,8aS)-7-hydroxy-1,2-bis(methoxymethoxy)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(1S,2S,7S,8aS)-7-hydroxy-1,2-bis(methoxymethoxy)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 275.30 g/mol, XLogP of -0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,8aS)-7-hydroxy-1,2-bis(methoxymethoxy)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 10826236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).