methyl (2R,3R,4S)-4-acetyloxy-3-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C12H17N3O8 — CID 10853956

IUPACmethyl (2R,3R,4S)-4-acetyloxy-3-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C12H17N3O8/c1-5(17)22-7-3-8(12(20)21-2)23-11(9(7)14-15-13)10(19)6(18)4-16/h3,6-7,9-11,16,18-19H,4H2,1-2H3/t6-,7+,9-,10-,11-/m1/s1
InChIKeyDNGLMARUPXMRCO-XKLWRSMXSA-N
MW331.28 g/mol
LogP-1.23
Rot. Bonds6

About methyl (2R,3R,4S)-4-acetyloxy-3-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-4-acetyloxy-3-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 10853956) has the molecular formula C12H17N3O8 and a molecular weight of 331.28 g/mol. Its IUPAC name is methyl (2R,3R,4S)-4-acetyloxy-3-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-4-acetyloxy-3-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID10853956
Molecular FormulaC12H17N3O8
Molecular Weight331.28 g/mol
Exact Mass331.10
IUPAC Namemethyl (2R,3R,4S)-4-acetyloxy-3-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C12H17N3O8/c1-5(17)22-7-3-8(12(20)21-2)23-11(9(7)14-15-13)10(19)6(18)4-16/h3,6-7,9-11,16,18-19H,4H2,1-2H3/t6-,7+,9-,10-,11-/m1/s1
InChIKeyDNGLMARUPXMRCO-XKLWRSMXSA-N
XLogP-1.23
TPSA171.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-4-acetyloxy-3-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-4-acetyloxy-3-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 10853956) is methyl (2R,3R,4S)-4-acetyloxy-3-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-4-acetyloxy-3-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-4-acetyloxy-3-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of methyl (2R,3R,4S)-4-acetyloxy-3-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is DNGLMARUPXMRCO-XKLWRSMXSA-N. The full InChI is InChI=1S/C12H17N3O8/c1-5(17)22-7-3-8(12(20)21-2)23-11(9(7)14-15-13)10(19)6(18)4-16/h3,6-7,9-11,16,18-19H,4H2,1-2H3/t6-,7+,9-,10-,11-/m1/s1.
What are the key properties of methyl (2R,3R,4S)-4-acetyloxy-3-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4S)-4-acetyloxy-3-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 331.28 g/mol, XLogP of -1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-4-acetyloxy-3-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 10853956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).