3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid;methyl 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoate;oxolan-2-ol

C27H36B2O12 — CID 158644267

IUPAC3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid;methyl 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoate;oxolan-2-ol
SMILESCOC(=O)CCC1OB(O)c2cc(O)cc(C)c21.Cc1cc(O)cc2c1C(CCC(=O)O)OB2O.OC1CCCO1
InChIInChI=1S/C12H15BO5.C11H13BO5.C4H8O2/c1-7-5-8(14)6-9-12(7)10(18-13(9)16)3-4-11(15)17-2;1-6-4-7(13)5-8-11(6)9(17-12(8)16)2-3-10(14)15;5-4-2-1-3-6-4/h5-6,10,14,16H,3-4H2,1-2H3;4-5,9,13,16H,2-3H2,1H3,(H,14,15);4-5H,1-3H2
InChIKeyIATRFKVCMODULO-UHFFFAOYSA-N
MW574.20 g/mol
LogP0.85
Rot. Bonds6

About 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid;methyl 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoate;oxolan-2-ol

3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid;methyl 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoate;oxolan-2-ol (PubChem CID 158644267) has the molecular formula C27H36B2O12 and a molecular weight of 574.20 g/mol. Its IUPAC name is 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid;methyl 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoate;oxolan-2-ol.

Molecular Properties

Compound Name3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid;methyl 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoate;oxolan-2-ol
PubChem CID158644267
Molecular FormulaC27H36B2O12
Molecular Weight574.20 g/mol
Exact Mass574.24
IUPAC Name3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid;methyl 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoate;oxolan-2-ol
SMILESCOC(=O)CCC1OB(O)c2cc(O)cc(C)c21.Cc1cc(O)cc2c1C(CCC(=O)O)OB2O.OC1CCCO1
InChIInChI=1S/C12H15BO5.C11H13BO5.C4H8O2/c1-7-5-8(14)6-9-12(7)10(18-13(9)16)3-4-11(15)17-2;1-6-4-7(13)5-8-11(6)9(17-12(8)16)2-3-10(14)15;5-4-2-1-3-6-4/h5-6,10,14,16H,3-4H2,1-2H3;4-5,9,13,16H,2-3H2,1H3,(H,14,15);4-5H,1-3H2
InChIKeyIATRFKVCMODULO-UHFFFAOYSA-N
XLogP0.85
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.20
LogP ≤ 50.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]propanoate
CID 124636435
methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate
CID 70956013
2-[(3R)-1-hydroxy-4-methyl-6-(1,3,4-thiadiazol-2-yloxy)-3H-2,1-benzoxaborol-3-yl]acetic acid
CID 58292729
methyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate
CID 78964120
methyl 2-[[(2R)-oxolan-2-yl]methylamino]acetate
CID 28585559
ethyl 2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid
CID 160590447
2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-4-carboxylic acid
CID 58292752
2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid
CID 58292788
3-[(3-methylthiophene-2-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697893
methyl 4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoate
CID 110731234
3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154089
3-[(2,5-dimethylfuran-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 4104784

Frequently Asked Questions

What is the IUPAC name of 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid;methyl 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoate;oxolan-2-ol?
The IUPAC name of 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid;methyl 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoate;oxolan-2-ol (CID 158644267) is 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid;methyl 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoate;oxolan-2-ol.
What is the SMILES notation for 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid;methyl 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoate;oxolan-2-ol?
The canonical SMILES for 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid;methyl 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoate;oxolan-2-ol is COC(=O)CCC1OB(O)c2cc(O)cc(C)c21.Cc1cc(O)cc2c1C(CCC(=O)O)OB2O.OC1CCCO1.
What is the InChIKey of 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid;methyl 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoate;oxolan-2-ol?
The InChIKey is IATRFKVCMODULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BO5.C11H13BO5.C4H8O2/c1-7-5-8(14)6-9-12(7)10(18-13(9)16)3-4-11(15)17-2;1-6-4-7(13)5-8-11(6)9(17-12(8)16)2-3-10(14)15;5-4-2-1-3-6-4/h5-6,10,14,16H,3-4H2,1-2H3;4-5,9,13,16H,2-3H2,1H3,(H,14,15);4-5H,1-3H2.
What are the key properties of 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid;methyl 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoate;oxolan-2-ol?
3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid;methyl 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoate;oxolan-2-ol has a molecular weight of 574.20 g/mol, XLogP of 0.85, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid;methyl 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoate;oxolan-2-ol is sourced from PubChem (CID 158644267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).