(3,4,5-triacetyloxy-6-indol-1-yloxan-2-yl)methyl acetate

C22H25NO9 — CID 598040

IUPAC(3,4,5-triacetyloxy-6-indol-1-yloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(n2ccc3ccccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H25NO9/c1-12(24)28-11-18-19(29-13(2)25)20(30-14(3)26)21(31-15(4)27)22(32-18)23-10-9-16-7-5-6-8-17(16)23/h5-10,18-22H,11H2,1-4H3
InChIKeyLCOUBIHGTOPVKV-UHFFFAOYSA-N
MW447.44 g/mol
LogP1.90
Rot. Bonds6

About (3,4,5-triacetyloxy-6-indol-1-yloxan-2-yl)methyl acetate

(3,4,5-triacetyloxy-6-indol-1-yloxan-2-yl)methyl acetate (PubChem CID 598040) has the molecular formula C22H25NO9 and a molecular weight of 447.44 g/mol. Its IUPAC name is (3,4,5-triacetyloxy-6-indol-1-yloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,5-triacetyloxy-6-indol-1-yloxan-2-yl)methyl acetate
PubChem CID598040
Molecular FormulaC22H25NO9
Molecular Weight447.44 g/mol
Exact Mass447.15
IUPAC Name(3,4,5-triacetyloxy-6-indol-1-yloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(n2ccc3ccccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H25NO9/c1-12(24)28-11-18-19(29-13(2)25)20(30-14(3)26)21(31-15(4)27)22(32-18)23-10-9-16-7-5-6-8-17(16)23/h5-10,18-22H,11H2,1-4H3
InChIKeyLCOUBIHGTOPVKV-UHFFFAOYSA-N
XLogP1.90
TPSA119.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 (3,4,5-triacetyloxy-6-indol-1-yloxan-2-yl)methyl acetate?
The IUPAC name of (3,4,5-triacetyloxy-6-indol-1-yloxan-2-yl)methyl acetate (CID 598040) is (3,4,5-triacetyloxy-6-indol-1-yloxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4,5-triacetyloxy-6-indol-1-yloxan-2-yl)methyl acetate?
The canonical SMILES for (3,4,5-triacetyloxy-6-indol-1-yloxan-2-yl)methyl acetate is CC(=O)OCC1OC(n2ccc3ccccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4,5-triacetyloxy-6-indol-1-yloxan-2-yl)methyl acetate?
The InChIKey is LCOUBIHGTOPVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO9/c1-12(24)28-11-18-19(29-13(2)25)20(30-14(3)26)21(31-15(4)27)22(32-18)23-10-9-16-7-5-6-8-17(16)23/h5-10,18-22H,11H2,1-4H3.
What are the key properties of (3,4,5-triacetyloxy-6-indol-1-yloxan-2-yl)methyl acetate?
(3,4,5-triacetyloxy-6-indol-1-yloxan-2-yl)methyl acetate has a molecular weight of 447.44 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triacetyloxy-6-indol-1-yloxan-2-yl)methyl acetate is sourced from PubChem (CID 598040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).