[2-acetyloxy-3-[4-[1,1-bis[4-[2-acetyloxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propyl] 2-methylprop-2-enoate

C47H54O15 — CID 90847917

IUPAC[2-acetyloxy-3-[4-[1,1-bis[4-[2-acetyloxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccc(C(C)(c2ccc(OCC(COC(=O)C(=C)C)OC(C)=O)cc2)c2ccc(OCC(COC(=O)C(=C)C)OC(C)=O)cc2)cc1)OC(C)=O
InChIInChI=1S/C47H54O15/c1-29(2)44(51)57-26-41(60-32(7)48)23-54-38-17-11-35(12-18-38)47(10,36-13-19-39(20-14-36)55-24-42(61-33(8)49)27-58-45(52)30(3)4)37-15-21-40(22-16-37)56-25-43(62-34(9)50)28-59-46(53)31(5)6/h11-22,41-43H,1,3,5,23-28H2,2,4,6-10H3
InChIKeyKSJKWWFTQFQUFR-UHFFFAOYSA-N
MW858.93 g/mol
LogP6.33
Rot. Bonds24

About [2-acetyloxy-3-[4-[1,1-bis[4-[2-acetyloxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propyl] 2-methylprop-2-enoate

[2-acetyloxy-3-[4-[1,1-bis[4-[2-acetyloxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propyl] 2-methylprop-2-enoate (PubChem CID 90847917) has the molecular formula C47H54O15 and a molecular weight of 858.93 g/mol. Its IUPAC name is [2-acetyloxy-3-[4-[1,1-bis[4-[2-acetyloxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-acetyloxy-3-[4-[1,1-bis[4-[2-acetyloxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propyl] 2-methylprop-2-enoate
PubChem CID90847917
Molecular FormulaC47H54O15
Molecular Weight858.93 g/mol
Exact Mass858.35
IUPAC Name[2-acetyloxy-3-[4-[1,1-bis[4-[2-acetyloxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccc(C(C)(c2ccc(OCC(COC(=O)C(=C)C)OC(C)=O)cc2)c2ccc(OCC(COC(=O)C(=C)C)OC(C)=O)cc2)cc1)OC(C)=O
InChIInChI=1S/C47H54O15/c1-29(2)44(51)57-26-41(60-32(7)48)23-54-38-17-11-35(12-18-38)47(10,36-13-19-39(20-14-36)55-24-42(61-33(8)49)27-58-45(52)30(3)4)37-15-21-40(22-16-37)56-25-43(62-34(9)50)28-59-46(53)31(5)6/h11-22,41-43H,1,3,5,23-28H2,2,4,6-10H3
InChIKeyKSJKWWFTQFQUFR-UHFFFAOYSA-N
XLogP6.33
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.93
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[4-[1,1-bis[4-[2-acetyloxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-acetyloxy-3-[4-[1,1-bis[4-[2-acetyloxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propyl] 2-methylprop-2-enoate (CID 90847917) is [2-acetyloxy-3-[4-[1,1-bis[4-[2-acetyloxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-acetyloxy-3-[4-[1,1-bis[4-[2-acetyloxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-acetyloxy-3-[4-[1,1-bis[4-[2-acetyloxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COc1ccc(C(C)(c2ccc(OCC(COC(=O)C(=C)C)OC(C)=O)cc2)c2ccc(OCC(COC(=O)C(=C)C)OC(C)=O)cc2)cc1)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[4-[1,1-bis[4-[2-acetyloxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propyl] 2-methylprop-2-enoate?
The InChIKey is KSJKWWFTQFQUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54O15/c1-29(2)44(51)57-26-41(60-32(7)48)23-54-38-17-11-35(12-18-38)47(10,36-13-19-39(20-14-36)55-24-42(61-33(8)49)27-58-45(52)30(3)4)37-15-21-40(22-16-37)56-25-43(62-34(9)50)28-59-46(53)31(5)6/h11-22,41-43H,1,3,5,23-28H2,2,4,6-10H3.
What are the key properties of [2-acetyloxy-3-[4-[1,1-bis[4-[2-acetyloxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propyl] 2-methylprop-2-enoate?
[2-acetyloxy-3-[4-[1,1-bis[4-[2-acetyloxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propyl] 2-methylprop-2-enoate has a molecular weight of 858.93 g/mol, XLogP of 6.33, 24 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[4-[1,1-bis[4-[2-acetyloxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 90847917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).