phenyl-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]borinic acid

C13H19BO7 — CID 70251608

IUPACphenyl-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]borinic acid
SMILESCO[C@H]1O[C@H](COB(O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H19BO7/c1-19-13-12(17)11(16)10(15)9(21-13)7-20-14(18)8-5-3-2-4-6-8/h2-6,9-13,15-18H,7H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyARIABRZQTPTPFO-LBELIVKGSA-N
MW298.10 g/mol
LogP-2.16
Rot. Bonds5

About phenyl-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]borinic acid

phenyl-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]borinic acid (PubChem CID 70251608) has the molecular formula C13H19BO7 and a molecular weight of 298.10 g/mol. Its IUPAC name is phenyl-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]borinic acid.

Molecular Properties

Compound Namephenyl-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]borinic acid
PubChem CID70251608
Molecular FormulaC13H19BO7
Molecular Weight298.10 g/mol
Exact Mass298.12
IUPAC Namephenyl-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]borinic acid
SMILESCO[C@H]1O[C@H](COB(O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H19BO7/c1-19-13-12(17)11(16)10(15)9(21-13)7-20-14(18)8-5-3-2-4-6-8/h2-6,9-13,15-18H,7H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyARIABRZQTPTPFO-LBELIVKGSA-N
XLogP-2.16
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 5-2.16
H-Bond Donors ≤ 54
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 phenyl-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]borinic acid?
The IUPAC name of phenyl-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]borinic acid (CID 70251608) is phenyl-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]borinic acid.
What is the SMILES notation for phenyl-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]borinic acid?
The canonical SMILES for phenyl-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]borinic acid is CO[C@H]1O[C@H](COB(O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of phenyl-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]borinic acid?
The InChIKey is ARIABRZQTPTPFO-LBELIVKGSA-N. The full InChI is InChI=1S/C13H19BO7/c1-19-13-12(17)11(16)10(15)9(21-13)7-20-14(18)8-5-3-2-4-6-8/h2-6,9-13,15-18H,7H2,1H3/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of phenyl-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]borinic acid?
phenyl-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]borinic acid has a molecular weight of 298.10 g/mol, XLogP of -2.16, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]borinic acid is sourced from PubChem (CID 70251608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).