methyl 3-[[(2R)-oxolan-2-yl]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C19H27BO6 — CID 172711436

IUPACmethyl 3-[[(2R)-oxolan-2-yl]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cccc(OC[C@H]2CCCO2)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H27BO6/c1-18(2)19(3,4)26-20(25-18)16-14(17(21)22-5)9-6-10-15(16)24-12-13-8-7-11-23-13/h6,9-10,13H,7-8,11-12H2,1-5H3/t13-/m1/s1
InChIKeyFHMTVBQBSFTEHP-CYBMUJFWSA-N
MW362.23 g/mol
LogP2.33
Rot. Bonds5

About methyl 3-[[(2R)-oxolan-2-yl]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 3-[[(2R)-oxolan-2-yl]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 172711436) has the molecular formula C19H27BO6 and a molecular weight of 362.23 g/mol. Its IUPAC name is methyl 3-[[(2R)-oxolan-2-yl]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-oxolan-2-yl]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID172711436
Molecular FormulaC19H27BO6
Molecular Weight362.23 g/mol
Exact Mass362.19
IUPAC Namemethyl 3-[[(2R)-oxolan-2-yl]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cccc(OC[C@H]2CCCO2)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H27BO6/c1-18(2)19(3,4)26-20(25-18)16-14(17(21)22-5)9-6-10-15(16)24-12-13-8-7-11-23-13/h6,9-10,13H,7-8,11-12H2,1-5H3/t13-/m1/s1
InChIKeyFHMTVBQBSFTEHP-CYBMUJFWSA-N
XLogP2.33
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(oxolan-2-ylmethoxy)benzamide
CID 24633130
2-(oxolan-2-ylmethoxy)-N-prop-2-ynylbenzamide
CID 43047937
3-(oxolan-2-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 172644927
2-methoxy-N-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 41386282
2-[2-[[3-(oxolan-2-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetic acid
CID 154468061
methyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate
CID 146076875
ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate
CID 61375362
(4-acetylphenyl) 2-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 27147014
N-[[1-(methoxymethyl)cyclobutyl]methyl]-2-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 100730258
2-(oxan-2-ylmethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 172644114
N-(3-hydroxypropyl)-2-(oxolan-2-ylmethoxy)benzamide
CID 78854576
(4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2677890

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-oxolan-2-yl]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 3-[[(2R)-oxolan-2-yl]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 172711436) is methyl 3-[[(2R)-oxolan-2-yl]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 3-[[(2R)-oxolan-2-yl]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 3-[[(2R)-oxolan-2-yl]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1cccc(OC[C@H]2CCCO2)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 3-[[(2R)-oxolan-2-yl]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is FHMTVBQBSFTEHP-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H27BO6/c1-18(2)19(3,4)26-20(25-18)16-14(17(21)22-5)9-6-10-15(16)24-12-13-8-7-11-23-13/h6,9-10,13H,7-8,11-12H2,1-5H3/t13-/m1/s1.
What are the key properties of methyl 3-[[(2R)-oxolan-2-yl]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 3-[[(2R)-oxolan-2-yl]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 362.23 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-oxolan-2-yl]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 172711436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).