[3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate

C37H28O16 — CID 54404719

IUPAC[3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate
SMILESO=C(OCC(COC(=O)c1cccc2c1OCO2)(COC(=O)c1cccc2c1OCO2)COC(=O)c1cccc2c1OCO2)c1cccc2c1OCO2
InChIInChI=1S/C37H28O16/c38-33(21-5-1-9-25-29(21)50-17-46-25)42-13-37(14-43-34(39)22-6-2-10-26-30(22)51-18-47-26,15-44-35(40)23-7-3-11-27-31(23)52-19-48-27)16-45-36(41)24-8-4-12-28-32(24)53-20-49-28/h1-12H,13-20H2
InChIKeyVPWPBYRSMZXYRI-UHFFFAOYSA-N
MW728.62 g/mol
LogP4.32
Rot. Bonds12

About [3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate

[3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate (PubChem CID 54404719) has the molecular formula C37H28O16 and a molecular weight of 728.62 g/mol. Its IUPAC name is [3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Name[3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate
PubChem CID54404719
Molecular FormulaC37H28O16
Molecular Weight728.62 g/mol
Exact Mass728.14
IUPAC Name[3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate
SMILESO=C(OCC(COC(=O)c1cccc2c1OCO2)(COC(=O)c1cccc2c1OCO2)COC(=O)c1cccc2c1OCO2)c1cccc2c1OCO2
InChIInChI=1S/C37H28O16/c38-33(21-5-1-9-25-29(21)50-17-46-25)42-13-37(14-43-34(39)22-6-2-10-26-30(22)51-18-47-26,15-44-35(40)23-7-3-11-27-31(23)52-19-48-27)16-45-36(41)24-8-4-12-28-32(24)53-20-49-28/h1-12H,13-20H2
InChIKeyVPWPBYRSMZXYRI-UHFFFAOYSA-N
XLogP4.32
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.62
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxole-4-carboxylate
CID 6946476
(4-chlorophenyl) 1,3-benzodioxole-4-carboxylate
CID 55861825
(4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate
CID 55861432
propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 43614674
prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 60598433
ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate
CID 176849330
1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl
CID 158637985
N-(3-methoxypropyl)-1,3-benzodioxole-4-carboxamide
CID 110699403
N-(4-bromophenyl)-1,3-benzodioxole-4-carboxamide
CID 110699494
2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid
CID 110834795
3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid
CID 110834806
N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide
CID 101095834

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate?
The IUPAC name of [3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate (CID 54404719) is [3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for [3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate?
The canonical SMILES for [3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate is O=C(OCC(COC(=O)c1cccc2c1OCO2)(COC(=O)c1cccc2c1OCO2)COC(=O)c1cccc2c1OCO2)c1cccc2c1OCO2.
What is the InChIKey of [3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate?
The InChIKey is VPWPBYRSMZXYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28O16/c38-33(21-5-1-9-25-29(21)50-17-46-25)42-13-37(14-43-34(39)22-6-2-10-26-30(22)51-18-47-26,15-44-35(40)23-7-3-11-27-31(23)52-19-48-27)16-45-36(41)24-8-4-12-28-32(24)53-20-49-28/h1-12H,13-20H2.
What are the key properties of [3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate?
[3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate has a molecular weight of 728.62 g/mol, XLogP of 4.32, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 54404719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).