[2,3-bis(2,2-dimethylpropanoyloxy)-4-[3,4,5-tris(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate

C43H58O13 — CID 14010408

IUPAC[2,3-bis(2,2-dimethylpropanoyloxy)-4-[3,4,5-tris(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(C(=O)c2ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c2OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)C)c1OC(=O)C(C)(C)C
InChIInChI=1S/C43H58O13/c1-38(2,3)32(45)51-25-20-19-24(29(54-35(48)41(10,11)12)31(25)56-37(50)43(16,17)18)28(44)23-21-26(52-33(46)39(4,5)6)30(55-36(49)42(13,14)15)27(22-23)53-34(47)40(7,8)9/h19-22H,1-18H3
InChIKeyJVLVPDGBAKPJKX-UHFFFAOYSA-N
MW782.92 g/mol
LogP8.63
Rot. Bonds8

About [2,3-bis(2,2-dimethylpropanoyloxy)-4-[3,4,5-tris(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate

[2,3-bis(2,2-dimethylpropanoyloxy)-4-[3,4,5-tris(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 14010408) has the molecular formula C43H58O13 and a molecular weight of 782.92 g/mol. Its IUPAC name is [2,3-bis(2,2-dimethylpropanoyloxy)-4-[3,4,5-tris(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2,3-bis(2,2-dimethylpropanoyloxy)-4-[3,4,5-tris(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate
PubChem CID14010408
Molecular FormulaC43H58O13
Molecular Weight782.92 g/mol
Exact Mass782.39
IUPAC Name[2,3-bis(2,2-dimethylpropanoyloxy)-4-[3,4,5-tris(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(C(=O)c2ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c2OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)C)c1OC(=O)C(C)(C)C
InChIInChI=1S/C43H58O13/c1-38(2,3)32(45)51-25-20-19-24(29(54-35(48)41(10,11)12)31(25)56-37(50)43(16,17)18)28(44)23-21-26(52-33(46)39(4,5)6)30(55-36(49)42(13,14)15)27(22-23)53-34(47)40(7,8)9/h19-22H,1-18H3
InChIKeyJVLVPDGBAKPJKX-UHFFFAOYSA-N
XLogP8.63
TPSA174.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.92
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3-bis(2,2-dimethylpropanoyloxy)-4-[3,4,5-tris(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2,3-bis(2,2-dimethylpropanoyloxy)-4-[3,4,5-tris(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate (CID 14010408) is [2,3-bis(2,2-dimethylpropanoyloxy)-4-[3,4,5-tris(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2,3-bis(2,2-dimethylpropanoyloxy)-4-[3,4,5-tris(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2,3-bis(2,2-dimethylpropanoyloxy)-4-[3,4,5-tris(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cc(C(=O)c2ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c2OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)C)c1OC(=O)C(C)(C)C.
What is the InChIKey of [2,3-bis(2,2-dimethylpropanoyloxy)-4-[3,4,5-tris(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is JVLVPDGBAKPJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58O13/c1-38(2,3)32(45)51-25-20-19-24(29(54-35(48)41(10,11)12)31(25)56-37(50)43(16,17)18)28(44)23-21-26(52-33(46)39(4,5)6)30(55-36(49)42(13,14)15)27(22-23)53-34(47)40(7,8)9/h19-22H,1-18H3.
What are the key properties of [2,3-bis(2,2-dimethylpropanoyloxy)-4-[3,4,5-tris(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate?
[2,3-bis(2,2-dimethylpropanoyloxy)-4-[3,4,5-tris(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 782.92 g/mol, XLogP of 8.63, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(2,2-dimethylpropanoyloxy)-4-[3,4,5-tris(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 14010408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).