[3,4,5-triacetyloxy-6-[4-[4-[2-[benzyl(methylcarbamoyl)amino]ethoxy]phenyl]phenoxy]oxan-2-yl]methyl acetate

C37H42N2O12 — CID 67809272

IUPAC[3,4,5-triacetyloxy-6-[4-[4-[2-[benzyl(methylcarbamoyl)amino]ethoxy]phenyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCNC(=O)N(CCOc1ccc(-c2ccc(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)cc2)cc1)Cc1ccccc1
InChIInChI=1S/C37H42N2O12/c1-23(40)46-22-32-33(47-24(2)41)34(48-25(3)42)35(49-26(4)43)36(51-32)50-31-17-13-29(14-18-31)28-11-15-30(16-12-28)45-20-19-39(37(44)38-5)21-27-9-7-6-8-10-27/h6-18,32-36H,19-22H2,1-5H3,(H,38,44)
InChIKeyJUJXHRIDNGFHCI-UHFFFAOYSA-N
MW706.75 g/mol
LogP4.04
Rot. Bonds14

About [3,4,5-triacetyloxy-6-[4-[4-[2-[benzyl(methylcarbamoyl)amino]ethoxy]phenyl]phenoxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[4-[4-[2-[benzyl(methylcarbamoyl)amino]ethoxy]phenyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 67809272) has the molecular formula C37H42N2O12 and a molecular weight of 706.75 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[4-[4-[2-[benzyl(methylcarbamoyl)amino]ethoxy]phenyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[4-[4-[2-[benzyl(methylcarbamoyl)amino]ethoxy]phenyl]phenoxy]oxan-2-yl]methyl acetate
PubChem CID67809272
Molecular FormulaC37H42N2O12
Molecular Weight706.75 g/mol
Exact Mass706.27
IUPAC Name[3,4,5-triacetyloxy-6-[4-[4-[2-[benzyl(methylcarbamoyl)amino]ethoxy]phenyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCNC(=O)N(CCOc1ccc(-c2ccc(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)cc2)cc1)Cc1ccccc1
InChIInChI=1S/C37H42N2O12/c1-23(40)46-22-32-33(47-24(2)41)34(48-25(3)42)35(49-26(4)43)36(51-32)50-31-17-13-29(14-18-31)28-11-15-30(16-12-28)45-20-19-39(37(44)38-5)21-27-9-7-6-8-10-27/h6-18,32-36H,19-22H2,1-5H3,(H,38,44)
InChIKeyJUJXHRIDNGFHCI-UHFFFAOYSA-N
XLogP4.04
TPSA165.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.75
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-[4-[4-[2-[benzyl(methylcarbamoyl)amino]ethoxy]phenyl]phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[4-[4-[2-[benzyl(methylcarbamoyl)amino]ethoxy]phenyl]phenoxy]oxan-2-yl]methyl acetate (CID 67809272) is [3,4,5-triacetyloxy-6-[4-[4-[2-[benzyl(methylcarbamoyl)amino]ethoxy]phenyl]phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[4-[4-[2-[benzyl(methylcarbamoyl)amino]ethoxy]phenyl]phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[4-[4-[2-[benzyl(methylcarbamoyl)amino]ethoxy]phenyl]phenoxy]oxan-2-yl]methyl acetate is CNC(=O)N(CCOc1ccc(-c2ccc(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)cc2)cc1)Cc1ccccc1.
What is the InChIKey of [3,4,5-triacetyloxy-6-[4-[4-[2-[benzyl(methylcarbamoyl)amino]ethoxy]phenyl]phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is JUJXHRIDNGFHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O12/c1-23(40)46-22-32-33(47-24(2)41)34(48-25(3)42)35(49-26(4)43)36(51-32)50-31-17-13-29(14-18-31)28-11-15-30(16-12-28)45-20-19-39(37(44)38-5)21-27-9-7-6-8-10-27/h6-18,32-36H,19-22H2,1-5H3,(H,38,44).
What are the key properties of [3,4,5-triacetyloxy-6-[4-[4-[2-[benzyl(methylcarbamoyl)amino]ethoxy]phenyl]phenoxy]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[4-[4-[2-[benzyl(methylcarbamoyl)amino]ethoxy]phenyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 706.75 g/mol, XLogP of 4.04, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[4-[4-[2-[benzyl(methylcarbamoyl)amino]ethoxy]phenyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 67809272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).