(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

C18H23NO10 — CID 67371476

IUPAC(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
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)OC(C(=O)O)=C[C@H]2OC(C)=N[C@@H]21
InChIInChI=1S/C18H23NO10/c1-8-19-15-12(26-8)6-13(17(23)24)29-18(15,5)16(28-11(4)22)14(27-10(3)21)7-25-9(2)20/h6,12,14-16H,7H2,1-5H3,(H,23,24)/t12-,14-,15+,16+,18-/m1/s1
InChIKeyNXADSWFXOCWGJF-BHOIQGAFSA-N
MW413.38 g/mol
LogP0.36
Rot. Bonds7

About (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

(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 (PubChem CID 67371476) has the molecular formula C18H23NO10 and a molecular weight of 413.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67371476
Molecular FormulaC18H23NO10
Molecular Weight413.38 g/mol
Exact Mass413.13
IUPAC Name(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
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)OC(C(=O)O)=C[C@H]2OC(C)=N[C@@H]21
InChIInChI=1S/C18H23NO10/c1-8-19-15-12(26-8)6-13(17(23)24)29-18(15,5)16(28-11(4)22)14(27-10(3)21)7-25-9(2)20/h6,12,14-16H,7H2,1-5H3,(H,23,24)/t12-,14-,15+,16+,18-/m1/s1
InChIKeyNXADSWFXOCWGJF-BHOIQGAFSA-N
XLogP0.36
TPSA147.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(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
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
2,3,4-triacetyloxybutanoic acid
CID 77215762
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2S)-2-acetyloxy-2-[(2S,3R)-3-(4-methylphenyl)sulfonyl-3-[(1R,2R)-1,2,3-triacetyloxypropyl]oxiran-2-yl]ethyl] acetate
CID 11410367
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3S,4R)-3,4-diacetyloxy-2-formyloxy-4-[(4R)-2-methyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-4-yl]butyl] acetate
CID 56958152
(2-acetyloxy-3-trimethylsilyloxypropyl) acetate
CID 91709764
ethyl (2R,3R,4R)-3-acetamido-4-methyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 24828475
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
methyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 155011878
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)OC(C(=O)O)=C[C@H]2OC(C)=N[C@@H]21.
What is the InChIKey of (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?
The InChIKey is NXADSWFXOCWGJF-BHOIQGAFSA-N. The full InChI is InChI=1S/C18H23NO10/c1-8-19-15-12(26-8)6-13(17(23)24)29-18(15,5)16(28-11(4)22)14(27-10(3)21)7-25-9(2)20/h6,12,14-16H,7H2,1-5H3,(H,23,24)/t12-,14-,15+,16+,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 413.38 g/mol, XLogP of 0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67371476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).