[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)pentyl] acetate

C22H31N3O10 — CID 16750708

IUPAC[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)pentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1nc2n(n1)CCCCC2
InChIInChI=1S/C22H31N3O10/c1-12(26)31-11-17(32-13(2)27)19(33-14(3)28)20(34-15(4)29)21(35-16(5)30)22-23-18-9-7-6-8-10-25(18)24-22/h17,19-21H,6-11H2,1-5H3/t17-,19-,20-,21+/m1/s1
InChIKeyPYFRBWZSUNBHRA-WLRLJWMZSA-N
MW497.50 g/mol
LogP0.97
Rot. Bonds10

About [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)pentyl] acetate

[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)pentyl] acetate (PubChem CID 16750708) has the molecular formula C22H31N3O10 and a molecular weight of 497.50 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)pentyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)pentyl] acetate
PubChem CID16750708
Molecular FormulaC22H31N3O10
Molecular Weight497.50 g/mol
Exact Mass497.20
IUPAC Name[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)pentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1nc2n(n1)CCCCC2
InChIInChI=1S/C22H31N3O10/c1-12(26)31-11-17(32-13(2)27)19(33-14(3)28)20(34-15(4)29)21(35-16(5)30)22-23-18-9-7-6-8-10-25(18)24-22/h17,19-21H,6-11H2,1-5H3/t17-,19-,20-,21+/m1/s1
InChIKeyPYFRBWZSUNBHRA-WLRLJWMZSA-N
XLogP0.97
TPSA162.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)pentyl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)pentyl] acetate (CID 16750708) is [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)pentyl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)pentyl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)pentyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1nc2n(n1)CCCCC2.
What is the InChIKey of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)pentyl] acetate?
The InChIKey is PYFRBWZSUNBHRA-WLRLJWMZSA-N. The full InChI is InChI=1S/C22H31N3O10/c1-12(26)31-11-17(32-13(2)27)19(33-14(3)28)20(34-15(4)29)21(35-16(5)30)22-23-18-9-7-6-8-10-25(18)24-22/h17,19-21H,6-11H2,1-5H3/t17-,19-,20-,21+/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)pentyl] acetate?
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)pentyl] acetate has a molecular weight of 497.50 g/mol, XLogP of 0.97, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)pentyl] acetate is sourced from PubChem (CID 16750708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).