[4,5-diacetyloxy-6-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]oxan-3-yl] acetate

C24H25N3O8 — CID 59360706

IUPAC[4,5-diacetyloxy-6-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)OC1COC(n2cc(COc3ccc4ccccc4c3)nn2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C24H25N3O8/c1-14(28)33-21-13-32-24(23(35-16(3)30)22(21)34-15(2)29)27-11-19(25-26-27)12-31-20-9-8-17-6-4-5-7-18(17)10-20/h4-11,21-24H,12-13H2,1-3H3
InChIKeyCUEYLUVSDJXZOP-UHFFFAOYSA-N
MW483.48 g/mol
LogP2.33
Rot. Bonds7

About [4,5-diacetyloxy-6-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]oxan-3-yl] acetate

[4,5-diacetyloxy-6-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]oxan-3-yl] acetate (PubChem CID 59360706) has the molecular formula C24H25N3O8 and a molecular weight of 483.48 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]oxan-3-yl] acetate
PubChem CID59360706
Molecular FormulaC24H25N3O8
Molecular Weight483.48 g/mol
Exact Mass483.16
IUPAC Name[4,5-diacetyloxy-6-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)OC1COC(n2cc(COc3ccc4ccccc4c3)nn2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C24H25N3O8/c1-14(28)33-21-13-32-24(23(35-16(3)30)22(21)34-15(2)29)27-11-19(25-26-27)12-31-20-9-8-17-6-4-5-7-18(17)10-20/h4-11,21-24H,12-13H2,1-3H3
InChIKeyCUEYLUVSDJXZOP-UHFFFAOYSA-N
XLogP2.33
TPSA128.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 [4,5-diacetyloxy-6-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]oxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-6-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]oxan-3-yl] acetate (CID 59360706) is [4,5-diacetyloxy-6-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]oxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]oxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-6-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]oxan-3-yl] acetate is CC(=O)OC1COC(n2cc(COc3ccc4ccccc4c3)nn2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-6-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]oxan-3-yl] acetate?
The InChIKey is CUEYLUVSDJXZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O8/c1-14(28)33-21-13-32-24(23(35-16(3)30)22(21)34-15(2)29)27-11-19(25-26-27)12-31-20-9-8-17-6-4-5-7-18(17)10-20/h4-11,21-24H,12-13H2,1-3H3.
What are the key properties of [4,5-diacetyloxy-6-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]oxan-3-yl] acetate?
[4,5-diacetyloxy-6-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]oxan-3-yl] acetate has a molecular weight of 483.48 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]oxan-3-yl] acetate is sourced from PubChem (CID 59360706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).