[2-acetyloxy-4-[[[3-(3,4-diacetyloxyphenoxy)-2-hydroxypropyl]amino]methyl]phenyl] acetate

C24H27NO10 — CID 59014940

IUPAC[2-acetyloxy-4-[[[3-(3,4-diacetyloxyphenoxy)-2-hydroxypropyl]amino]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CNCC(O)COc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
InChIInChI=1S/C24H27NO10/c1-14(26)32-21-7-5-18(9-23(21)34-16(3)28)11-25-12-19(30)13-31-20-6-8-22(33-15(2)27)24(10-20)35-17(4)29/h5-10,19,25,30H,11-13H2,1-4H3
InChIKeyLVKIWUPXXHAMRD-UHFFFAOYSA-N
MW489.48 g/mol
LogP1.92
Rot. Bonds11

About [2-acetyloxy-4-[[[3-(3,4-diacetyloxyphenoxy)-2-hydroxypropyl]amino]methyl]phenyl] acetate

[2-acetyloxy-4-[[[3-(3,4-diacetyloxyphenoxy)-2-hydroxypropyl]amino]methyl]phenyl] acetate (PubChem CID 59014940) has the molecular formula C24H27NO10 and a molecular weight of 489.48 g/mol. Its IUPAC name is [2-acetyloxy-4-[[[3-(3,4-diacetyloxyphenoxy)-2-hydroxypropyl]amino]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[[[3-(3,4-diacetyloxyphenoxy)-2-hydroxypropyl]amino]methyl]phenyl] acetate
PubChem CID59014940
Molecular FormulaC24H27NO10
Molecular Weight489.48 g/mol
Exact Mass489.16
IUPAC Name[2-acetyloxy-4-[[[3-(3,4-diacetyloxyphenoxy)-2-hydroxypropyl]amino]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CNCC(O)COc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
InChIInChI=1S/C24H27NO10/c1-14(26)32-21-7-5-18(9-23(21)34-16(3)28)11-25-12-19(30)13-31-20-6-8-22(33-15(2)27)24(10-20)35-17(4)29/h5-10,19,25,30H,11-13H2,1-4H3
InChIKeyLVKIWUPXXHAMRD-UHFFFAOYSA-N
XLogP1.92
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[[[3-(3,4-diacetyloxyphenoxy)-2-hydroxypropyl]amino]methyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[[[3-(3,4-diacetyloxyphenoxy)-2-hydroxypropyl]amino]methyl]phenyl] acetate (CID 59014940) is [2-acetyloxy-4-[[[3-(3,4-diacetyloxyphenoxy)-2-hydroxypropyl]amino]methyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[[[3-(3,4-diacetyloxyphenoxy)-2-hydroxypropyl]amino]methyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[[[3-(3,4-diacetyloxyphenoxy)-2-hydroxypropyl]amino]methyl]phenyl] acetate is CC(=O)Oc1ccc(CNCC(O)COc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[[[3-(3,4-diacetyloxyphenoxy)-2-hydroxypropyl]amino]methyl]phenyl] acetate?
The InChIKey is LVKIWUPXXHAMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO10/c1-14(26)32-21-7-5-18(9-23(21)34-16(3)28)11-25-12-19(30)13-31-20-6-8-22(33-15(2)27)24(10-20)35-17(4)29/h5-10,19,25,30H,11-13H2,1-4H3.
What are the key properties of [2-acetyloxy-4-[[[3-(3,4-diacetyloxyphenoxy)-2-hydroxypropyl]amino]methyl]phenyl] acetate?
[2-acetyloxy-4-[[[3-(3,4-diacetyloxyphenoxy)-2-hydroxypropyl]amino]methyl]phenyl] acetate has a molecular weight of 489.48 g/mol, XLogP of 1.92, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[[[3-(3,4-diacetyloxyphenoxy)-2-hydroxypropyl]amino]methyl]phenyl] acetate is sourced from PubChem (CID 59014940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).