1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate

C29H30O12 — CID 71033951

IUPAC1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(COC(=O)c2cc(OC)cc(OC)c2)OC(=O)c2cc(O)cc(OC)c2)c1
InChIInChI=1S/C29H30O12/c1-34-21-7-17(6-20(30)12-21)29(33)41-26(15-39-27(31)18-8-22(35-2)13-23(9-18)36-3)16-40-28(32)19-10-24(37-4)14-25(11-19)38-5/h6-14,26,30H,15-16H2,1-5H3
InChIKeySANXSXJXAUYBBT-UHFFFAOYSA-N
MW570.55 g/mol
LogP3.67
Rot. Bonds13

About 1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate

1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate (PubChem CID 71033951) has the molecular formula C29H30O12 and a molecular weight of 570.55 g/mol. Its IUPAC name is 1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Name1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate
PubChem CID71033951
Molecular FormulaC29H30O12
Molecular Weight570.55 g/mol
Exact Mass570.17
IUPAC Name1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(COC(=O)c2cc(OC)cc(OC)c2)OC(=O)c2cc(O)cc(OC)c2)c1
InChIInChI=1S/C29H30O12/c1-34-21-7-17(6-20(30)12-21)29(33)41-26(15-39-27(31)18-8-22(35-2)13-23(9-18)36-3)16-40-28(32)19-10-24(37-4)14-25(11-19)38-5/h6-14,26,30H,15-16H2,1-5H3
InChIKeySANXSXJXAUYBBT-UHFFFAOYSA-N
XLogP3.67
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.55
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-bis[(3,5-dimethoxybenzoyl)oxy]hexyl 3,5-dimethoxybenzoate
CID 57070142
dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798
2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
CID 21302043
ethane;1-(3-hydroxy-5-methoxyphenyl)ethanone
CID 145053959
2-iodoethyl 3,5-dimethoxybenzoate
CID 21411148
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
ethyl 3-methoxy-5-(trifluoromethoxy)benzoate
CID 164894988
3-hydroxy-5-methoxy-N-methylbenzamide
CID 59127123
N-[2-[(3,5-dimethoxybenzoyl)amino]ethyl]-3,5-dihydroxybenzamide
CID 108539471
2-methylpropyl 3,5-diethoxybenzoate
CID 139818503
[3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate
CID 58711121
[2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate
CID 2516356

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate?
The IUPAC name of 1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate (CID 71033951) is 1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate.
What is the SMILES notation for 1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate?
The canonical SMILES for 1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate is COc1cc(OC)cc(C(=O)OCC(COC(=O)c2cc(OC)cc(OC)c2)OC(=O)c2cc(O)cc(OC)c2)c1.
What is the InChIKey of 1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate?
The InChIKey is SANXSXJXAUYBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O12/c1-34-21-7-17(6-20(30)12-21)29(33)41-26(15-39-27(31)18-8-22(35-2)13-23(9-18)36-3)16-40-28(32)19-10-24(37-4)14-25(11-19)38-5/h6-14,26,30H,15-16H2,1-5H3.
What are the key properties of 1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate?
1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate has a molecular weight of 570.55 g/mol, XLogP of 3.67, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 71033951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).