(2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate

C59H86O10 — CID 89011642

IUPAC(2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)OCC2COC(=O)O2)cc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C59H86O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-39-55(60)64-45-54(68-56(61)40-34-26-24-22-20-18-16-14-12-10-8-6-4-2)48-67-59(50-35-29-27-30-36-50,51-37-31-28-32-38-51)52-43-41-49(42-44-52)57(62)65-46-53-47-66-58(63)69-53/h27-32,35-38,41-44,53-54H,3-26,33-34,39-40,45-48H2,1-2H3
InChIKeyWROWIPZUSZXONE-UHFFFAOYSA-N
MW955.33 g/mol
LogP15.10
Rot. Bonds40

About (2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate

(2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate (PubChem CID 89011642) has the molecular formula C59H86O10 and a molecular weight of 955.33 g/mol. Its IUPAC name is (2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate.

Molecular Properties

Compound Name(2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate
PubChem CID89011642
Molecular FormulaC59H86O10
Molecular Weight955.33 g/mol
Exact Mass954.62
IUPAC Name(2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)OCC2COC(=O)O2)cc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C59H86O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-39-55(60)64-45-54(68-56(61)40-34-26-24-22-20-18-16-14-12-10-8-6-4-2)48-67-59(50-35-29-27-30-36-50,51-37-31-28-32-38-51)52-43-41-49(42-44-52)57(62)65-46-53-47-66-58(63)69-53/h27-32,35-38,41-44,53-54H,3-26,33-34,39-40,45-48H2,1-2H3
InChIKeyWROWIPZUSZXONE-UHFFFAOYSA-N
XLogP15.10
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds40
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.33
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate
CID 10819187
[1-(benzylamino)-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate
CID 88860652
18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate
CID 90397296
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2S)-1-dodecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
CID 131804520
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hexatriacontanoate
CID 165269843
(3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate
CID 138163247
[(2S)-3-decanoyloxy-2-octanoyloxypropyl] tridecanoate
CID 131779328
(2-nonadecanoyloxy-3-pentadecanoyloxypropyl) octacosanoate
CID 165219231
(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate
CID 3085368
(3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate
CID 132975205
[(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate
CID 131778910

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate?
The IUPAC name of (2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate (CID 89011642) is (2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate.
What is the SMILES notation for (2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate?
The canonical SMILES for (2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)OCC2COC(=O)O2)cc1)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate?
The InChIKey is WROWIPZUSZXONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H86O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-39-55(60)64-45-54(68-56(61)40-34-26-24-22-20-18-16-14-12-10-8-6-4-2)48-67-59(50-35-29-27-30-36-50,51-37-31-28-32-38-51)52-43-41-49(42-44-52)57(62)65-46-53-47-66-58(63)69-53/h27-32,35-38,41-44,53-54H,3-26,33-34,39-40,45-48H2,1-2H3.
What are the key properties of (2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate?
(2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate has a molecular weight of 955.33 g/mol, XLogP of 15.10, 40 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate is sourced from PubChem (CID 89011642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).