(3aS,4R,7aR)-4-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid

C16H21NO9 — CID 68550358

IUPAC(3aS,4R,7aR)-4-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid
SMILESCO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H]2OC(C)=N[C@H]12)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C16H21NO9/c1-7-17-13-10(24-7)5-11(16(20)21)26-15(13)14(22-4)12(25-9(3)19)6-23-8(2)18/h5,10,12-15H,6H2,1-4H3,(H,20,21)/t10-,12-,13+,14-,15-/m1/s1
InChIKeyXTHPKBQEVMPTII-TVKJYDDYSA-N
MW371.34 g/mol
LogP0.05
Rot. Bonds7

About (3aS,4R,7aR)-4-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid

(3aS,4R,7aR)-4-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid (PubChem CID 68550358) has the molecular formula C16H21NO9 and a molecular weight of 371.34 g/mol. Its IUPAC name is (3aS,4R,7aR)-4-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,7aR)-4-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid
PubChem CID68550358
Molecular FormulaC16H21NO9
Molecular Weight371.34 g/mol
Exact Mass371.12
IUPAC Name(3aS,4R,7aR)-4-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid
SMILESCO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H]2OC(C)=N[C@H]12)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C16H21NO9/c1-7-17-13-10(24-7)5-11(16(20)21)26-15(13)14(22-4)12(25-9(3)19)6-23-8(2)18/h5,10,12-15H,6H2,1-4H3,(H,20,21)/t10-,12-,13+,14-,15-/m1/s1
InChIKeyXTHPKBQEVMPTII-TVKJYDDYSA-N
XLogP0.05
TPSA129.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3aS,4R,7aR)-4-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid with MolForge

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Related Compounds

(3aS,4R,7aR)-2,4-dimethyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,7a-dihydropyrano[3,4-d][1,3]oxazole-6-carboxylic acid
CID 67371476
(7aR)-2-methyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid
CID 71256532
methyl (4aR,8R,8aR)-4a-hydroxy-2-methyl-8-[(1S,2R)-1,2,3-triacetyloxypropyl]-8,8a-dihydro-4H-pyrano[3,4-d][1,3]oxazine-6-carboxylate
CID 10813124
methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 11177845
methyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 155011878
methyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 118933949
ethyl (2R,3R,4R)-3-acetamido-4-methyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 24828475
methyl (2R,3R,4S)-4-acetamido-3-acetyloxy-2-[(2S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 71750559
methyl (2R,4S)-3-acetamido-4-acetyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 139025420
methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 10254257
methyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
CID 101018603
3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 78113368

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-4-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid?
The IUPAC name of (3aS,4R,7aR)-4-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid (CID 68550358) is (3aS,4R,7aR)-4-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid.
What is the SMILES notation for (3aS,4R,7aR)-4-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid?
The canonical SMILES for (3aS,4R,7aR)-4-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid is CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H]2OC(C)=N[C@H]12)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of (3aS,4R,7aR)-4-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid?
The InChIKey is XTHPKBQEVMPTII-TVKJYDDYSA-N. The full InChI is InChI=1S/C16H21NO9/c1-7-17-13-10(24-7)5-11(16(20)21)26-15(13)14(22-4)12(25-9(3)19)6-23-8(2)18/h5,10,12-15H,6H2,1-4H3,(H,20,21)/t10-,12-,13+,14-,15-/m1/s1.
What are the key properties of (3aS,4R,7aR)-4-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid?
(3aS,4R,7aR)-4-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid has a molecular weight of 371.34 g/mol, XLogP of 0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-4-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylic acid is sourced from PubChem (CID 68550358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).