[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[1-phenylethyl(prop-2-enyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate

C37H57NO9 — CID 4866755

IUPAC[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[1-phenylethyl(prop-2-enyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC=CCN(C(C)c1ccccc1)C1OC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C
InChIInChI=1S/C37H57NO9/c1-15-21-38(23(2)24-19-17-16-18-20-24)29-28(47-33(42)37(12,13)14)27(46-32(41)36(9,10)11)26(45-31(40)35(6,7)8)25(44-29)22-43-30(39)34(3,4)5/h15-20,23,25-29H,1,21-22H2,2-14H3
InChIKeyHAQDEMCQADKQNU-UHFFFAOYSA-N
MW659.86 g/mol
LogP6.42
Rot. Bonds10

About [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[1-phenylethyl(prop-2-enyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate

[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[1-phenylethyl(prop-2-enyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 4866755) has the molecular formula C37H57NO9 and a molecular weight of 659.86 g/mol. Its IUPAC name is [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[1-phenylethyl(prop-2-enyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[1-phenylethyl(prop-2-enyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID4866755
Molecular FormulaC37H57NO9
Molecular Weight659.86 g/mol
Exact Mass659.40
IUPAC Name[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[1-phenylethyl(prop-2-enyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC=CCN(C(C)c1ccccc1)C1OC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C
InChIInChI=1S/C37H57NO9/c1-15-21-38(23(2)24-19-17-16-18-20-24)29-28(47-33(42)37(12,13)14)27(46-32(41)36(9,10)11)26(45-31(40)35(6,7)8)25(44-29)22-43-30(39)34(3,4)5/h15-20,23,25-29H,1,21-22H2,2-14H3
InChIKeyHAQDEMCQADKQNU-UHFFFAOYSA-N
XLogP6.42
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.86
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[1-phenylethyl(prop-2-enyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[1-phenylethyl(prop-2-enyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 4866755) is [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[1-phenylethyl(prop-2-enyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[1-phenylethyl(prop-2-enyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[1-phenylethyl(prop-2-enyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is C=CCN(C(C)c1ccccc1)C1OC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C.
What is the InChIKey of [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[1-phenylethyl(prop-2-enyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is HAQDEMCQADKQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57NO9/c1-15-21-38(23(2)24-19-17-16-18-20-24)29-28(47-33(42)37(12,13)14)27(46-32(41)36(9,10)11)26(45-31(40)35(6,7)8)25(44-29)22-43-30(39)34(3,4)5/h15-20,23,25-29H,1,21-22H2,2-14H3.
What are the key properties of [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[1-phenylethyl(prop-2-enyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[1-phenylethyl(prop-2-enyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 659.86 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[1-phenylethyl(prop-2-enyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 4866755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).