[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,3R,5R)-2-carbonazidoyl-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate

C22H27N3O13 — CID 10918586

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,3R,5R)-2-carbonazidoyl-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C[C@H](C(=O)O3)[C@@H]2C(=O)N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H27N3O13/c1-8(26)32-7-15-17(33-9(2)27)18(34-10(3)28)19(35-11(4)29)22(38-15)37-14-6-12-5-13(21(31)36-12)16(14)20(30)24-25-23/h12-19,22H,5-7H2,1-4H3/t12-,13+,14-,15-,16+,17-,18+,19-,22-/m1/s1
InChIKeyVAEMJKWUUDYTAX-DYJFJFQCSA-N
MW541.47 g/mol
LogP0.24
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,3R,5R)-2-carbonazidoyl-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,3R,5R)-2-carbonazidoyl-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 10918586) has the molecular formula C22H27N3O13 and a molecular weight of 541.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,3R,5R)-2-carbonazidoyl-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,3R,5R)-2-carbonazidoyl-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID10918586
Molecular FormulaC22H27N3O13
Molecular Weight541.47 g/mol
Exact Mass541.15
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,3R,5R)-2-carbonazidoyl-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C[C@H](C(=O)O3)[C@@H]2C(=O)N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H27N3O13/c1-8(26)32-7-15-17(33-9(2)27)18(34-10(3)28)19(35-11(4)29)22(38-15)37-14-6-12-5-13(21(31)36-12)16(14)20(30)24-25-23/h12-19,22H,5-7H2,1-4H3/t12-,13+,14-,15-,16+,17-,18+,19-,22-/m1/s1
InChIKeyVAEMJKWUUDYTAX-DYJFJFQCSA-N
XLogP0.24
TPSA215.79 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.47
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,3R,5R)-2-carbonazidoyl-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,3R,5R)-2-carbonazidoyl-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,3R,5R)-2-carbonazidoyl-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate (CID 10918586) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,3R,5R)-2-carbonazidoyl-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,3R,5R)-2-carbonazidoyl-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,3R,5R)-2-carbonazidoyl-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C[C@H](C(=O)O3)[C@@H]2C(=O)N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,3R,5R)-2-carbonazidoyl-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is VAEMJKWUUDYTAX-DYJFJFQCSA-N. The full InChI is InChI=1S/C22H27N3O13/c1-8(26)32-7-15-17(33-9(2)27)18(34-10(3)28)19(35-11(4)29)22(38-15)37-14-6-12-5-13(21(31)36-12)16(14)20(30)24-25-23/h12-19,22H,5-7H2,1-4H3/t12-,13+,14-,15-,16+,17-,18+,19-,22-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,3R,5R)-2-carbonazidoyl-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,3R,5R)-2-carbonazidoyl-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 541.47 g/mol, XLogP of 0.24, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,3R,5R)-2-carbonazidoyl-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10918586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).