[(2R,3S,5S)-3-acetyloxy-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate

C16H27NO8 — CID 10761055

IUPAC[(2R,3S,5S)-3-acetyloxy-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate
SMILESCOC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO8/c1-9(18)22-8-13-12(23-10(2)19)7-11(14(21-6)24-13)17-15(20)25-16(3,4)5/h11-14H,7-8H2,1-6H3,(H,17,20)/t11-,12-,13+,14?/m0/s1
InChIKeyPMWWKIFYOCRDAG-ICIURTGMSA-N
MW361.39 g/mol
LogP1.14
Rot. Bonds5

About [(2R,3S,5S)-3-acetyloxy-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate

[(2R,3S,5S)-3-acetyloxy-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate (PubChem CID 10761055) has the molecular formula C16H27NO8 and a molecular weight of 361.39 g/mol. Its IUPAC name is [(2R,3S,5S)-3-acetyloxy-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5S)-3-acetyloxy-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate
PubChem CID10761055
Molecular FormulaC16H27NO8
Molecular Weight361.39 g/mol
Exact Mass361.17
IUPAC Name[(2R,3S,5S)-3-acetyloxy-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate
SMILESCOC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO8/c1-9(18)22-8-13-12(23-10(2)19)7-11(14(21-6)24-13)17-15(20)25-16(3,4)5/h11-14H,7-8H2,1-6H3,(H,17,20)/t11-,12-,13+,14?/m0/s1
InChIKeyPMWWKIFYOCRDAG-ICIURTGMSA-N
XLogP1.14
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [(2R,3S,5S)-3-acetyloxy-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5S)-3-acetyloxy-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate (CID 10761055) is [(2R,3S,5S)-3-acetyloxy-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5S)-3-acetyloxy-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5S)-3-acetyloxy-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate is COC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of [(2R,3S,5S)-3-acetyloxy-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate?
The InChIKey is PMWWKIFYOCRDAG-ICIURTGMSA-N. The full InChI is InChI=1S/C16H27NO8/c1-9(18)22-8-13-12(23-10(2)19)7-11(14(21-6)24-13)17-15(20)25-16(3,4)5/h11-14H,7-8H2,1-6H3,(H,17,20)/t11-,12-,13+,14?/m0/s1.
What are the key properties of [(2R,3S,5S)-3-acetyloxy-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate?
[(2R,3S,5S)-3-acetyloxy-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate has a molecular weight of 361.39 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-3-acetyloxy-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10761055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).