methyl 2-bis(methoxycarbonyloxy)boranylbenzoate

C12H13BO8 — CID 175582160

IUPACmethyl 2-bis(methoxycarbonyloxy)boranylbenzoate
SMILESCOC(=O)OB(OC(=O)OC)c1ccccc1C(=O)OC
InChIInChI=1S/C12H13BO8/c1-17-10(14)8-6-4-5-7-9(8)13(20-11(15)18-2)21-12(16)19-3/h4-7H,1-3H3
InChIKeyVMCXPMCKJDTMSD-UHFFFAOYSA-N
MW296.04 g/mol
LogP0.73
Rot. Bonds4

About methyl 2-bis(methoxycarbonyloxy)boranylbenzoate

methyl 2-bis(methoxycarbonyloxy)boranylbenzoate (PubChem CID 175582160) has the molecular formula C12H13BO8 and a molecular weight of 296.04 g/mol. Its IUPAC name is methyl 2-bis(methoxycarbonyloxy)boranylbenzoate.

Molecular Properties

Compound Namemethyl 2-bis(methoxycarbonyloxy)boranylbenzoate
PubChem CID175582160
Molecular FormulaC12H13BO8
Molecular Weight296.04 g/mol
Exact Mass296.07
IUPAC Namemethyl 2-bis(methoxycarbonyloxy)boranylbenzoate
SMILESCOC(=O)OB(OC(=O)OC)c1ccccc1C(=O)OC
InChIInChI=1S/C12H13BO8/c1-17-10(14)8-6-4-5-7-9(8)13(20-11(15)18-2)21-12(16)19-3/h4-7H,1-3H3
InChIKeyVMCXPMCKJDTMSD-UHFFFAOYSA-N
XLogP0.73
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.04
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-dimethoxyboranylbenzoate
CID 91505681
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid
CID 175026663
bis(2-methoxycarbonylphenyl)methylsulfanium
CID 18471242
methyl 2-phosphanylbenzoate
CID 156736008
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
methyl 2-(2-formylphenyl)sulfanylbenzoate
CID 139661382
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314

Frequently Asked Questions

What is the IUPAC name of methyl 2-bis(methoxycarbonyloxy)boranylbenzoate?
The IUPAC name of methyl 2-bis(methoxycarbonyloxy)boranylbenzoate (CID 175582160) is methyl 2-bis(methoxycarbonyloxy)boranylbenzoate.
What is the SMILES notation for methyl 2-bis(methoxycarbonyloxy)boranylbenzoate?
The canonical SMILES for methyl 2-bis(methoxycarbonyloxy)boranylbenzoate is COC(=O)OB(OC(=O)OC)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-bis(methoxycarbonyloxy)boranylbenzoate?
The InChIKey is VMCXPMCKJDTMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BO8/c1-17-10(14)8-6-4-5-7-9(8)13(20-11(15)18-2)21-12(16)19-3/h4-7H,1-3H3.
What are the key properties of methyl 2-bis(methoxycarbonyloxy)boranylbenzoate?
methyl 2-bis(methoxycarbonyloxy)boranylbenzoate has a molecular weight of 296.04 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bis(methoxycarbonyloxy)boranylbenzoate is sourced from PubChem (CID 175582160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).