[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate

C20H29N3O10 — CID 16750841

IUPAC[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate
SMILESCCn1nc([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)nc1C
InChIInChI=1S/C20H29N3O10/c1-8-23-10(2)21-20(22-23)19(33-15(7)28)18(32-14(6)27)17(31-13(5)26)16(30-12(4)25)9-29-11(3)24/h16-19H,8-9H2,1-7H3/t16-,17-,18-,19+/m1/s1
InChIKeyKXKCSMLPPLAQQF-MKXGPGLRSA-N
MW471.46 g/mol
LogP0.57
Rot. Bonds11

About [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate

[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate (PubChem CID 16750841) has the molecular formula C20H29N3O10 and a molecular weight of 471.46 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate
PubChem CID16750841
Molecular FormulaC20H29N3O10
Molecular Weight471.46 g/mol
Exact Mass471.19
IUPAC Name[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate
SMILESCCn1nc([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)nc1C
InChIInChI=1S/C20H29N3O10/c1-8-23-10(2)21-20(22-23)19(33-15(7)28)18(32-14(6)27)17(31-13(5)26)16(30-12(4)25)9-29-11(3)24/h16-19H,8-9H2,1-7H3/t16-,17-,18-,19+/m1/s1
InChIKeyKXKCSMLPPLAQQF-MKXGPGLRSA-N
XLogP0.57
TPSA162.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 50.57
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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Related Compounds

[(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
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(1H-1,2,4-triazol-5-yl)pentyl] acetate
CID 11407737
[(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate
CID 27059695
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentyl] acetate
CID 11799323

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate (CID 16750841) is [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate is CCn1nc([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)nc1C.
What is the InChIKey of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate?
The InChIKey is KXKCSMLPPLAQQF-MKXGPGLRSA-N. The full InChI is InChI=1S/C20H29N3O10/c1-8-23-10(2)21-20(22-23)19(33-15(7)28)18(32-14(6)27)17(31-13(5)26)16(30-12(4)25)9-29-11(3)24/h16-19H,8-9H2,1-7H3/t16-,17-,18-,19+/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate?
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate has a molecular weight of 471.46 g/mol, XLogP of 0.57, 11 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-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate is sourced from PubChem (CID 16750841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).