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

C19H25NO11 — CID 10813124

IUPACmethyl (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
SMILESCOC(=O)C1=C[C@]2(O)COC(C)=N[C@@H]2[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C19H25NO11/c1-9-20-17-16(31-13(18(24)26-5)6-19(17,25)8-28-9)15(30-12(4)23)14(29-11(3)22)7-27-10(2)21/h6,14-17,25H,7-8H2,1-5H3/t14-,15-,16+,17-,19+/m1/s1
InChIKeyIHVYEVCHUNQHLP-ILYVXUQDSA-N
MW443.41 g/mol
LogP-0.58
Rot. Bonds7

About 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

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 (PubChem CID 10813124) has the molecular formula C19H25NO11 and a molecular weight of 443.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10813124
Molecular FormulaC19H25NO11
Molecular Weight443.41 g/mol
Exact Mass443.14
IUPAC Namemethyl (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
SMILESCOC(=O)C1=C[C@]2(O)COC(C)=N[C@@H]2[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C19H25NO11/c1-9-20-17-16(31-13(18(24)26-5)6-19(17,25)8-28-9)15(30-12(4)23)14(29-11(3)22)7-27-10(2)21/h6,14-17,25H,7-8H2,1-5H3/t14-,15-,16+,17-,19+/m1/s1
InChIKeyIHVYEVCHUNQHLP-ILYVXUQDSA-N
XLogP-0.58
TPSA156.25 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.41
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C[C@]2(O)COC(C)=N[C@@H]2[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of 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?
The InChIKey is IHVYEVCHUNQHLP-ILYVXUQDSA-N. The full InChI is InChI=1S/C19H25NO11/c1-9-20-17-16(31-13(18(24)26-5)6-19(17,25)8-28-9)15(30-12(4)23)14(29-11(3)22)7-27-10(2)21/h6,14-17,25H,7-8H2,1-5H3/t14-,15-,16+,17-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 443.41 g/mol, XLogP of -0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10813124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).