methyl (2R,3R)-3-acetamido-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C18H25NO10 — CID 11026090

IUPACmethyl (2R,3R)-3-acetamido-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=CC[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C18H25NO10/c1-9(20)19-13-6-7-14(18(24)25-5)29-16(13)17(28-12(4)23)15(27-11(3)22)8-26-10(2)21/h7,13,15-17H,6,8H2,1-5H3,(H,19,20)/t13-,15-,16-,17-/m1/s1
InChIKeyKFOCWQGRKRNXOD-MWQQHZPXSA-N
MW415.40 g/mol
LogP-0.24
Rot. Bonds8

About methyl (2R,3R)-3-acetamido-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R)-3-acetamido-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 11026090) has the molecular formula C18H25NO10 and a molecular weight of 415.40 g/mol. Its IUPAC name is methyl (2R,3R)-3-acetamido-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-acetamido-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID11026090
Molecular FormulaC18H25NO10
Molecular Weight415.40 g/mol
Exact Mass415.15
IUPAC Namemethyl (2R,3R)-3-acetamido-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=CC[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C18H25NO10/c1-9(20)19-13-6-7-14(18(24)25-5)29-16(13)17(28-12(4)23)15(27-11(3)22)8-26-10(2)21/h7,13,15-17H,6,8H2,1-5H3,(H,19,20)/t13-,15-,16-,17-/m1/s1
InChIKeyKFOCWQGRKRNXOD-MWQQHZPXSA-N
XLogP-0.24
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 5-0.24
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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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-acetamido-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R)-3-acetamido-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 11026090) is methyl (2R,3R)-3-acetamido-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-acetamido-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-acetamido-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=CC[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,3R)-3-acetamido-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is KFOCWQGRKRNXOD-MWQQHZPXSA-N. The full InChI is InChI=1S/C18H25NO10/c1-9(20)19-13-6-7-14(18(24)25-5)29-16(13)17(28-12(4)23)15(27-11(3)22)8-26-10(2)21/h7,13,15-17H,6,8H2,1-5H3,(H,19,20)/t13-,15-,16-,17-/m1/s1.
What are the key properties of methyl (2R,3R)-3-acetamido-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R)-3-acetamido-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 415.40 g/mol, XLogP of -0.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-acetamido-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 11026090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).