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

C25H27N3O8 — CID 59360683

IUPAC[4,5-diacetyloxy-6-[4-(naphthalen-2-ylmethoxymethyl)triazol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)OC1COC(n2cc(COCc3ccc4ccccc4c3)nn2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C25H27N3O8/c1-15(29)34-22-14-33-25(24(36-17(3)31)23(22)35-16(2)30)28-11-21(26-27-28)13-32-12-18-8-9-19-6-4-5-7-20(19)10-18/h4-11,22-25H,12-14H2,1-3H3
InChIKeyAOMXJTVYOAKWBV-UHFFFAOYSA-N
MW497.50 g/mol
LogP2.47
Rot. Bonds8

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

[4,5-diacetyloxy-6-[4-(naphthalen-2-ylmethoxymethyl)triazol-1-yl]oxan-3-yl] acetate (PubChem CID 59360683) has the molecular formula C25H27N3O8 and a molecular weight of 497.50 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-[4-(naphthalen-2-ylmethoxymethyl)triazol-1-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-[4-(naphthalen-2-ylmethoxymethyl)triazol-1-yl]oxan-3-yl] acetate
PubChem CID59360683
Molecular FormulaC25H27N3O8
Molecular Weight497.50 g/mol
Exact Mass497.18
IUPAC Name[4,5-diacetyloxy-6-[4-(naphthalen-2-ylmethoxymethyl)triazol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)OC1COC(n2cc(COCc3ccc4ccccc4c3)nn2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C25H27N3O8/c1-15(29)34-22-14-33-25(24(36-17(3)31)23(22)35-16(2)30)28-11-21(26-27-28)13-32-12-18-8-9-19-6-4-5-7-20(19)10-18/h4-11,22-25H,12-14H2,1-3H3
InChIKeyAOMXJTVYOAKWBV-UHFFFAOYSA-N
XLogP2.47
TPSA128.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 52.47
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-ylmethoxymethyl)triazol-1-yl]oxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-6-[4-(naphthalen-2-ylmethoxymethyl)triazol-1-yl]oxan-3-yl] acetate (CID 59360683) is [4,5-diacetyloxy-6-[4-(naphthalen-2-ylmethoxymethyl)triazol-1-yl]oxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-[4-(naphthalen-2-ylmethoxymethyl)triazol-1-yl]oxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-6-[4-(naphthalen-2-ylmethoxymethyl)triazol-1-yl]oxan-3-yl] acetate is CC(=O)OC1COC(n2cc(COCc3ccc4ccccc4c3)nn2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-6-[4-(naphthalen-2-ylmethoxymethyl)triazol-1-yl]oxan-3-yl] acetate?
The InChIKey is AOMXJTVYOAKWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O8/c1-15(29)34-22-14-33-25(24(36-17(3)31)23(22)35-16(2)30)28-11-21(26-27-28)13-32-12-18-8-9-19-6-4-5-7-20(19)10-18/h4-11,22-25H,12-14H2,1-3H3.
What are the key properties of [4,5-diacetyloxy-6-[4-(naphthalen-2-ylmethoxymethyl)triazol-1-yl]oxan-3-yl] acetate?
[4,5-diacetyloxy-6-[4-(naphthalen-2-ylmethoxymethyl)triazol-1-yl]oxan-3-yl] acetate has a molecular weight of 497.50 g/mol, XLogP of 2.47, 8 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-ylmethoxymethyl)triazol-1-yl]oxan-3-yl] acetate is sourced from PubChem (CID 59360683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).