2,3-dimethylbutane-2,3-diol;2-hydroxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane;methylboronic acid;hydrate

C14H37B2O8- — CID 167645614

IUPAC2,3-dimethylbutane-2,3-diol;2-hydroxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane;methylboronic acid;hydrate
SMILESCB(O)O.CC(C)(O)C(C)(C)O.C[B-]1(O)OC(C)(C)C(C)(C)O1.O
InChIInChI=1S/C7H16BO3.C6H14O2.CH5BO2.H2O/c1-6(2)7(3,4)11-8(5,9)10-6;1-5(2,7)6(3,4)8;1-2(3)4;/h9H,1-5H3;7-8H,1-4H3;3-4H,1H3;1H2/q-1;;;
InChIKeyVWSAIJTZXYDKLA-UHFFFAOYSA-N
MW355.07 g/mol
LogP-0.06
Rot. Bonds1

About 2,3-dimethylbutane-2,3-diol;2-hydroxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane;methylboronic acid;hydrate

2,3-dimethylbutane-2,3-diol;2-hydroxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane;methylboronic acid;hydrate (PubChem CID 167645614) has the molecular formula C14H37B2O8- and a molecular weight of 355.07 g/mol. Its IUPAC name is 2,3-dimethylbutane-2,3-diol;2-hydroxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane;methylboronic acid;hydrate.

Molecular Properties

Compound Name2,3-dimethylbutane-2,3-diol;2-hydroxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane;methylboronic acid;hydrate
PubChem CID167645614
Molecular FormulaC14H37B2O8-
Molecular Weight355.07 g/mol
Exact Mass355.27
IUPAC Name2,3-dimethylbutane-2,3-diol;2-hydroxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane;methylboronic acid;hydrate
SMILESCB(O)O.CC(C)(O)C(C)(C)O.C[B-]1(O)OC(C)(C)C(C)(C)O1.O
InChIInChI=1S/C7H16BO3.C6H14O2.CH5BO2.H2O/c1-6(2)7(3,4)11-8(5,9)10-6;1-5(2,7)6(3,4)8;1-2(3)4;/h9H,1-5H3;7-8H,1-4H3;3-4H,1H3;1H2/q-1;;;
InChIKeyVWSAIJTZXYDKLA-UHFFFAOYSA-N
XLogP-0.06
TPSA151.11 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.07
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane-2,3-diol;2-hydroxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane;methylboronic acid;hydrate?
The IUPAC name of 2,3-dimethylbutane-2,3-diol;2-hydroxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane;methylboronic acid;hydrate (CID 167645614) is 2,3-dimethylbutane-2,3-diol;2-hydroxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane;methylboronic acid;hydrate.
What is the SMILES notation for 2,3-dimethylbutane-2,3-diol;2-hydroxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane;methylboronic acid;hydrate?
The canonical SMILES for 2,3-dimethylbutane-2,3-diol;2-hydroxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane;methylboronic acid;hydrate is CB(O)O.CC(C)(O)C(C)(C)O.C[B-]1(O)OC(C)(C)C(C)(C)O1.O.
What is the InChIKey of 2,3-dimethylbutane-2,3-diol;2-hydroxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane;methylboronic acid;hydrate?
The InChIKey is VWSAIJTZXYDKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BO3.C6H14O2.CH5BO2.H2O/c1-6(2)7(3,4)11-8(5,9)10-6;1-5(2,7)6(3,4)8;1-2(3)4;/h9H,1-5H3;7-8H,1-4H3;3-4H,1H3;1H2/q-1;;;.
What are the key properties of 2,3-dimethylbutane-2,3-diol;2-hydroxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane;methylboronic acid;hydrate?
2,3-dimethylbutane-2,3-diol;2-hydroxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane;methylboronic acid;hydrate has a molecular weight of 355.07 g/mol, XLogP of -0.06, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane-2,3-diol;2-hydroxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane;methylboronic acid;hydrate is sourced from PubChem (CID 167645614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).