2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid

C17H29BO7 — CID 175556774

IUPAC2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid
SMILESCC(C)(O)C(C)(C)O.OB(O)Oc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C11H15BO5.C6H14O2/c13-12(14)17-10-6-4-9(5-7-10)16-11-3-1-2-8-15-11;1-5(2,7)6(3,4)8/h4-7,11,13-14H,1-3,8H2;7-8H,1-4H3
InChIKeyMRZDIJBFEDYHHN-UHFFFAOYSA-N
MW356.22 g/mol
LogP1.47
Rot. Bonds5

About 2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid

2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid (PubChem CID 175556774) has the molecular formula C17H29BO7 and a molecular weight of 356.22 g/mol. Its IUPAC name is 2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid.

Molecular Properties

Compound Name2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid
PubChem CID175556774
Molecular FormulaC17H29BO7
Molecular Weight356.22 g/mol
Exact Mass356.20
IUPAC Name2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid
SMILESCC(C)(O)C(C)(C)O.OB(O)Oc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C11H15BO5.C6H14O2/c13-12(14)17-10-6-4-9(5-7-10)16-11-3-1-2-8-15-11;1-5(2,7)6(3,4)8/h4-7,11,13-14H,1-3,8H2;7-8H,1-4H3
InChIKeyMRZDIJBFEDYHHN-UHFFFAOYSA-N
XLogP1.47
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2R)-oxan-2-yl]oxyphenyl]boronic acid
CID 99738228
4-(oxan-2-yloxy)phenol
CID 11745519
CID 168763543
CID 168763543
4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenol
CID 170406702
2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane
CID 59724389
4-(oxan-2-yloxy)benzoic acid
CID 11183645
trimethyl-[4-(oxan-2-yloxy)phenyl]stannane
CID 11537422
2-[4-[(E)-4-[4-(oxan-2-yloxy)phenyl]hex-3-en-3-yl]phenoxy]oxane
CID 11339567
CID 143834486
CID 143834486
2-[4-(1,2,2-triphenylethenyl)phenoxy]oxane
CID 11247479
2-(4-methoxyphenoxy)oxolane
CID 135060561
2-(4-bromophenoxy)oxane;trimethyl-[4-(oxan-2-yloxy)phenyl]silane
CID 159621581

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid?
The IUPAC name of 2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid (CID 175556774) is 2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid.
What is the SMILES notation for 2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid?
The canonical SMILES for 2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid is CC(C)(O)C(C)(C)O.OB(O)Oc1ccc(OC2CCCCO2)cc1.
What is the InChIKey of 2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid?
The InChIKey is MRZDIJBFEDYHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO5.C6H14O2/c13-12(14)17-10-6-4-9(5-7-10)16-11-3-1-2-8-15-11;1-5(2,7)6(3,4)8/h4-7,11,13-14H,1-3,8H2;7-8H,1-4H3.
What are the key properties of 2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid?
2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid has a molecular weight of 356.22 g/mol, XLogP of 1.47, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid is sourced from PubChem (CID 175556774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).