5,6-bis[(3,5-dimethoxybenzoyl)oxy]hexyl 3,5-dimethoxybenzoate

C33H38O12 — CID 57070142

IUPAC5,6-bis[(3,5-dimethoxybenzoyl)oxy]hexyl 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCCCCC(COC(=O)c2cc(OC)cc(OC)c2)OC(=O)c2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C33H38O12/c1-37-25-11-21(12-26(17-25)38-2)31(34)43-10-8-7-9-24(45-33(36)23-15-29(41-5)19-30(16-23)42-6)20-44-32(35)22-13-27(39-3)18-28(14-22)40-4/h11-19,24H,7-10,20H2,1-6H3
InChIKeyAFRNBNJDJIYQKH-UHFFFAOYSA-N
MW626.66 g/mol
LogP5.15
Rot. Bonds17

About 5,6-bis[(3,5-dimethoxybenzoyl)oxy]hexyl 3,5-dimethoxybenzoate

5,6-bis[(3,5-dimethoxybenzoyl)oxy]hexyl 3,5-dimethoxybenzoate (PubChem CID 57070142) has the molecular formula C33H38O12 and a molecular weight of 626.66 g/mol. Its IUPAC name is 5,6-bis[(3,5-dimethoxybenzoyl)oxy]hexyl 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name5,6-bis[(3,5-dimethoxybenzoyl)oxy]hexyl 3,5-dimethoxybenzoate
PubChem CID57070142
Molecular FormulaC33H38O12
Molecular Weight626.66 g/mol
Exact Mass626.24
IUPAC Name5,6-bis[(3,5-dimethoxybenzoyl)oxy]hexyl 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCCCCC(COC(=O)c2cc(OC)cc(OC)c2)OC(=O)c2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C33H38O12/c1-37-25-11-21(12-26(17-25)38-2)31(34)43-10-8-7-9-24(45-33(36)23-15-29(41-5)19-30(16-23)42-6)20-44-32(35)22-13-27(39-3)18-28(14-22)40-4/h11-19,24H,7-10,20H2,1-6H3
InChIKeyAFRNBNJDJIYQKH-UHFFFAOYSA-N
XLogP5.15
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis[(3,5-dimethoxybenzoyl)oxy]hexyl 3,5-dimethoxybenzoate?
The IUPAC name of 5,6-bis[(3,5-dimethoxybenzoyl)oxy]hexyl 3,5-dimethoxybenzoate (CID 57070142) is 5,6-bis[(3,5-dimethoxybenzoyl)oxy]hexyl 3,5-dimethoxybenzoate.
What is the SMILES notation for 5,6-bis[(3,5-dimethoxybenzoyl)oxy]hexyl 3,5-dimethoxybenzoate?
The canonical SMILES for 5,6-bis[(3,5-dimethoxybenzoyl)oxy]hexyl 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCCCCC(COC(=O)c2cc(OC)cc(OC)c2)OC(=O)c2cc(OC)cc(OC)c2)c1.
What is the InChIKey of 5,6-bis[(3,5-dimethoxybenzoyl)oxy]hexyl 3,5-dimethoxybenzoate?
The InChIKey is AFRNBNJDJIYQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O12/c1-37-25-11-21(12-26(17-25)38-2)31(34)43-10-8-7-9-24(45-33(36)23-15-29(41-5)19-30(16-23)42-6)20-44-32(35)22-13-27(39-3)18-28(14-22)40-4/h11-19,24H,7-10,20H2,1-6H3.
What are the key properties of 5,6-bis[(3,5-dimethoxybenzoyl)oxy]hexyl 3,5-dimethoxybenzoate?
5,6-bis[(3,5-dimethoxybenzoyl)oxy]hexyl 3,5-dimethoxybenzoate has a molecular weight of 626.66 g/mol, XLogP of 5.15, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis[(3,5-dimethoxybenzoyl)oxy]hexyl 3,5-dimethoxybenzoate is sourced from PubChem (CID 57070142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).