(1S,7R,8R,9R)-7-(hydroxymethyl)-3-phenyl-2,4,6-trioxa-3-borabicyclo[3.2.2]nonane-8,9-diol

C12H15BO6 — CID 90115813

IUPAC(1S,7R,8R,9R)-7-(hydroxymethyl)-3-phenyl-2,4,6-trioxa-3-borabicyclo[3.2.2]nonane-8,9-diol
SMILESOC[C@H]1OC2OB(c3ccccc3)O[C@H]1[C@H](O)[C@H]2O
InChIInChI=1S/C12H15BO6/c14-6-8-11-9(15)10(16)12(17-8)19-13(18-11)7-4-2-1-3-5-7/h1-5,8-12,14-16H,6H2/t8-,9-,10-,11-,12?/m1/s1
InChIKeyGAEZADZUHNNLLL-PRFVCTMUSA-N
MW266.06 g/mol
LogP-1.76
Rot. Bonds2

About (1S,7R,8R,9R)-7-(hydroxymethyl)-3-phenyl-2,4,6-trioxa-3-borabicyclo[3.2.2]nonane-8,9-diol

(1S,7R,8R,9R)-7-(hydroxymethyl)-3-phenyl-2,4,6-trioxa-3-borabicyclo[3.2.2]nonane-8,9-diol (PubChem CID 90115813) has the molecular formula C12H15BO6 and a molecular weight of 266.06 g/mol. Its IUPAC name is (1S,7R,8R,9R)-7-(hydroxymethyl)-3-phenyl-2,4,6-trioxa-3-borabicyclo[3.2.2]nonane-8,9-diol.

Molecular Properties

Compound Name(1S,7R,8R,9R)-7-(hydroxymethyl)-3-phenyl-2,4,6-trioxa-3-borabicyclo[3.2.2]nonane-8,9-diol
PubChem CID90115813
Molecular FormulaC12H15BO6
Molecular Weight266.06 g/mol
Exact Mass266.10
IUPAC Name(1S,7R,8R,9R)-7-(hydroxymethyl)-3-phenyl-2,4,6-trioxa-3-borabicyclo[3.2.2]nonane-8,9-diol
SMILESOC[C@H]1OC2OB(c3ccccc3)O[C@H]1[C@H](O)[C@H]2O
InChIInChI=1S/C12H15BO6/c14-6-8-11-9(15)10(16)12(17-8)19-13(18-11)7-4-2-1-3-5-7/h1-5,8-12,14-16H,6H2/t8-,9-,10-,11-,12?/m1/s1
InChIKeyGAEZADZUHNNLLL-PRFVCTMUSA-N
XLogP-1.76
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.06
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (1S,7R,8R,9R)-7-(hydroxymethyl)-3-phenyl-2,4,6-trioxa-3-borabicyclo[3.2.2]nonane-8,9-diol?
The IUPAC name of (1S,7R,8R,9R)-7-(hydroxymethyl)-3-phenyl-2,4,6-trioxa-3-borabicyclo[3.2.2]nonane-8,9-diol (CID 90115813) is (1S,7R,8R,9R)-7-(hydroxymethyl)-3-phenyl-2,4,6-trioxa-3-borabicyclo[3.2.2]nonane-8,9-diol.
What is the SMILES notation for (1S,7R,8R,9R)-7-(hydroxymethyl)-3-phenyl-2,4,6-trioxa-3-borabicyclo[3.2.2]nonane-8,9-diol?
The canonical SMILES for (1S,7R,8R,9R)-7-(hydroxymethyl)-3-phenyl-2,4,6-trioxa-3-borabicyclo[3.2.2]nonane-8,9-diol is OC[C@H]1OC2OB(c3ccccc3)O[C@H]1[C@H](O)[C@H]2O.
What is the InChIKey of (1S,7R,8R,9R)-7-(hydroxymethyl)-3-phenyl-2,4,6-trioxa-3-borabicyclo[3.2.2]nonane-8,9-diol?
The InChIKey is GAEZADZUHNNLLL-PRFVCTMUSA-N. The full InChI is InChI=1S/C12H15BO6/c14-6-8-11-9(15)10(16)12(17-8)19-13(18-11)7-4-2-1-3-5-7/h1-5,8-12,14-16H,6H2/t8-,9-,10-,11-,12?/m1/s1.
What are the key properties of (1S,7R,8R,9R)-7-(hydroxymethyl)-3-phenyl-2,4,6-trioxa-3-borabicyclo[3.2.2]nonane-8,9-diol?
(1S,7R,8R,9R)-7-(hydroxymethyl)-3-phenyl-2,4,6-trioxa-3-borabicyclo[3.2.2]nonane-8,9-diol has a molecular weight of 266.06 g/mol, XLogP of -1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8R,9R)-7-(hydroxymethyl)-3-phenyl-2,4,6-trioxa-3-borabicyclo[3.2.2]nonane-8,9-diol is sourced from PubChem (CID 90115813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).