[2-[3-[4-[3-(2-acetyloxyphenyl)propyl]-2,4,6-trimethyl-6-[3-(2-prop-1-en-2-yloxyphenyl)propyl]-1,3,5,2,4,6-trioxatrisilinan-2-yl]propyl]phenyl] acetate

C37H50O8Si3 — CID 59509864

IUPAC[2-[3-[4-[3-(2-acetyloxyphenyl)propyl]-2,4,6-trimethyl-6-[3-(2-prop-1-en-2-yloxyphenyl)propyl]-1,3,5,2,4,6-trioxatrisilinan-2-yl]propyl]phenyl] acetate
SMILESC=C(C)Oc1ccccc1CCC[Si]1(C)O[Si](C)(CCCc2ccccc2OC(C)=O)O[Si](C)(CCCc2ccccc2OC(C)=O)O1
InChIInChI=1S/C37H50O8Si3/c1-29(2)40-35-23-11-8-17-32(35)20-14-26-46(5)43-47(6,27-15-21-33-18-9-12-24-36(33)41-30(3)38)45-48(7,44-46)28-16-22-34-19-10-13-25-37(34)42-31(4)39/h8-13,17-19,23-25H,1,14-16,20-22,26-28H2,2-7H3
InChIKeyAYGKCEDDXZSGER-UHFFFAOYSA-N
MW707.06 g/mol
LogP8.93
Rot. Bonds16

About [2-[3-[4-[3-(2-acetyloxyphenyl)propyl]-2,4,6-trimethyl-6-[3-(2-prop-1-en-2-yloxyphenyl)propyl]-1,3,5,2,4,6-trioxatrisilinan-2-yl]propyl]phenyl] acetate

[2-[3-[4-[3-(2-acetyloxyphenyl)propyl]-2,4,6-trimethyl-6-[3-(2-prop-1-en-2-yloxyphenyl)propyl]-1,3,5,2,4,6-trioxatrisilinan-2-yl]propyl]phenyl] acetate (PubChem CID 59509864) has the molecular formula C37H50O8Si3 and a molecular weight of 707.06 g/mol. Its IUPAC name is [2-[3-[4-[3-(2-acetyloxyphenyl)propyl]-2,4,6-trimethyl-6-[3-(2-prop-1-en-2-yloxyphenyl)propyl]-1,3,5,2,4,6-trioxatrisilinan-2-yl]propyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[3-[4-[3-(2-acetyloxyphenyl)propyl]-2,4,6-trimethyl-6-[3-(2-prop-1-en-2-yloxyphenyl)propyl]-1,3,5,2,4,6-trioxatrisilinan-2-yl]propyl]phenyl] acetate
PubChem CID59509864
Molecular FormulaC37H50O8Si3
Molecular Weight707.06 g/mol
Exact Mass706.28
IUPAC Name[2-[3-[4-[3-(2-acetyloxyphenyl)propyl]-2,4,6-trimethyl-6-[3-(2-prop-1-en-2-yloxyphenyl)propyl]-1,3,5,2,4,6-trioxatrisilinan-2-yl]propyl]phenyl] acetate
SMILESC=C(C)Oc1ccccc1CCC[Si]1(C)O[Si](C)(CCCc2ccccc2OC(C)=O)O[Si](C)(CCCc2ccccc2OC(C)=O)O1
InChIInChI=1S/C37H50O8Si3/c1-29(2)40-35-23-11-8-17-32(35)20-14-26-46(5)43-47(6,27-15-21-33-18-9-12-24-36(33)41-30(3)38)45-48(7,44-46)28-16-22-34-19-10-13-25-37(34)42-31(4)39/h8-13,17-19,23-25H,1,14-16,20-22,26-28H2,2-7H3
InChIKeyAYGKCEDDXZSGER-UHFFFAOYSA-N
XLogP8.93
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.06
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[3-[4-[3-(2-acetyloxyphenyl)propyl]-2,4,6-trimethyl-6-[3-(2-prop-1-en-2-yloxyphenyl)propyl]-1,3,5,2,4,6-trioxatrisilinan-2-yl]propyl]phenyl] acetate with MolForge

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Related Compounds

[2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate
CID 54261792
[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl] acetate
CID 159421207
[2-(2-butylphenyl)phenyl] acetate
CID 68813742
(2-octadecylphenyl) 2-methylprop-2-enoate
CID 141143341
(2-acetyloxyphenyl)methyl acetate
CID 10889107
[2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate
CID 123328089
[2-(2-chloro-2-oxoethyl)phenyl] acetate
CID 22613781
(2-propylphenyl) 2-methylprop-2-enoate
CID 22709190
(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796
[2-(2,2-dimethylpropyl)phenyl] acetate
CID 167209036
[2-(aminomethyl)phenyl] acetate;oxalic acid
CID 70035962
[2-(oxiran-2-ylmethyl)phenyl] acetate
CID 14713764

Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-[3-(2-acetyloxyphenyl)propyl]-2,4,6-trimethyl-6-[3-(2-prop-1-en-2-yloxyphenyl)propyl]-1,3,5,2,4,6-trioxatrisilinan-2-yl]propyl]phenyl] acetate?
The IUPAC name of [2-[3-[4-[3-(2-acetyloxyphenyl)propyl]-2,4,6-trimethyl-6-[3-(2-prop-1-en-2-yloxyphenyl)propyl]-1,3,5,2,4,6-trioxatrisilinan-2-yl]propyl]phenyl] acetate (CID 59509864) is [2-[3-[4-[3-(2-acetyloxyphenyl)propyl]-2,4,6-trimethyl-6-[3-(2-prop-1-en-2-yloxyphenyl)propyl]-1,3,5,2,4,6-trioxatrisilinan-2-yl]propyl]phenyl] acetate.
What is the SMILES notation for [2-[3-[4-[3-(2-acetyloxyphenyl)propyl]-2,4,6-trimethyl-6-[3-(2-prop-1-en-2-yloxyphenyl)propyl]-1,3,5,2,4,6-trioxatrisilinan-2-yl]propyl]phenyl] acetate?
The canonical SMILES for [2-[3-[4-[3-(2-acetyloxyphenyl)propyl]-2,4,6-trimethyl-6-[3-(2-prop-1-en-2-yloxyphenyl)propyl]-1,3,5,2,4,6-trioxatrisilinan-2-yl]propyl]phenyl] acetate is C=C(C)Oc1ccccc1CCC[Si]1(C)O[Si](C)(CCCc2ccccc2OC(C)=O)O[Si](C)(CCCc2ccccc2OC(C)=O)O1.
What is the InChIKey of [2-[3-[4-[3-(2-acetyloxyphenyl)propyl]-2,4,6-trimethyl-6-[3-(2-prop-1-en-2-yloxyphenyl)propyl]-1,3,5,2,4,6-trioxatrisilinan-2-yl]propyl]phenyl] acetate?
The InChIKey is AYGKCEDDXZSGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O8Si3/c1-29(2)40-35-23-11-8-17-32(35)20-14-26-46(5)43-47(6,27-15-21-33-18-9-12-24-36(33)41-30(3)38)45-48(7,44-46)28-16-22-34-19-10-13-25-37(34)42-31(4)39/h8-13,17-19,23-25H,1,14-16,20-22,26-28H2,2-7H3.
What are the key properties of [2-[3-[4-[3-(2-acetyloxyphenyl)propyl]-2,4,6-trimethyl-6-[3-(2-prop-1-en-2-yloxyphenyl)propyl]-1,3,5,2,4,6-trioxatrisilinan-2-yl]propyl]phenyl] acetate?
[2-[3-[4-[3-(2-acetyloxyphenyl)propyl]-2,4,6-trimethyl-6-[3-(2-prop-1-en-2-yloxyphenyl)propyl]-1,3,5,2,4,6-trioxatrisilinan-2-yl]propyl]phenyl] acetate has a molecular weight of 707.06 g/mol, XLogP of 8.93, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-[3-(2-acetyloxyphenyl)propyl]-2,4,6-trimethyl-6-[3-(2-prop-1-en-2-yloxyphenyl)propyl]-1,3,5,2,4,6-trioxatrisilinan-2-yl]propyl]phenyl] acetate is sourced from PubChem (CID 59509864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).