3-amino-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-ol

C7H15BNO6- — CID 168719776

IUPAC3-amino-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-ol
SMILESNC1(CO)CO[B-]2(OCC(O)CO2)OC1
InChIInChI=1S/C7H15BNO6/c9-7(3-10)4-14-8(15-5-7)12-1-6(11)2-13-8/h6,10-11H,1-5,9H2/q-1
InChIKeyNORKYMYNBIQBFM-UHFFFAOYSA-N
MW220.01 g/mol
LogP-2.43
Rot. Bonds1

About 3-amino-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-ol

3-amino-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-ol (PubChem CID 168719776) has the molecular formula C7H15BNO6- and a molecular weight of 220.01 g/mol. Its IUPAC name is 3-amino-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-ol.

Molecular Properties

Compound Name3-amino-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-ol
PubChem CID168719776
Molecular FormulaC7H15BNO6-
Molecular Weight220.01 g/mol
Exact Mass220.10
IUPAC Name3-amino-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-ol
SMILESNC1(CO)CO[B-]2(OCC(O)CO2)OC1
InChIInChI=1S/C7H15BNO6/c9-7(3-10)4-14-8(15-5-7)12-1-6(11)2-13-8/h6,10-11H,1-5,9H2/q-1
InChIKeyNORKYMYNBIQBFM-UHFFFAOYSA-N
XLogP-2.43
TPSA103.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.01
LogP ≤ 5-2.43
H-Bond Donors ≤ 53
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 3-amino-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-ol?
The IUPAC name of 3-amino-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-ol (CID 168719776) is 3-amino-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-ol.
What is the SMILES notation for 3-amino-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-ol?
The canonical SMILES for 3-amino-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-ol is NC1(CO)CO[B-]2(OCC(O)CO2)OC1.
What is the InChIKey of 3-amino-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-ol?
The InChIKey is NORKYMYNBIQBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BNO6/c9-7(3-10)4-14-8(15-5-7)12-1-6(11)2-13-8/h6,10-11H,1-5,9H2/q-1.
What are the key properties of 3-amino-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-ol?
3-amino-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-ol has a molecular weight of 220.01 g/mol, XLogP of -2.43, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-ol is sourced from PubChem (CID 168719776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).