2-[(9R)-7,7-dihydroxy-2,3-dimethyl-4-pyrazin-2-yloxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]acetic acid

C15H16BN2O6- — CID 91826017

IUPAC2-[(9R)-7,7-dihydroxy-2,3-dimethyl-4-pyrazin-2-yloxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]acetic acid
SMILESCc1c(Oc2cnccn2)cc2c(c1C)[C@@H](CC(=O)O)O[B-]2(O)O
InChIInChI=1S/C15H16BN2O6/c1-8-9(2)15-10(16(21,22)24-12(15)6-14(19)20)5-11(8)23-13-7-17-3-4-18-13/h3-5,7,12,21-22H,6H2,1-2H3,(H,19,20)/q-1/t12-/m1/s1
InChIKeyJHAHDWMRAUSRRZ-GFCCVEGCSA-N
MW331.11 g/mol
LogP0.56
Rot. Bonds4

About 2-[(9R)-7,7-dihydroxy-2,3-dimethyl-4-pyrazin-2-yloxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]acetic acid

2-[(9R)-7,7-dihydroxy-2,3-dimethyl-4-pyrazin-2-yloxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]acetic acid (PubChem CID 91826017) has the molecular formula C15H16BN2O6- and a molecular weight of 331.11 g/mol. Its IUPAC name is 2-[(9R)-7,7-dihydroxy-2,3-dimethyl-4-pyrazin-2-yloxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(9R)-7,7-dihydroxy-2,3-dimethyl-4-pyrazin-2-yloxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]acetic acid
PubChem CID91826017
Molecular FormulaC15H16BN2O6-
Molecular Weight331.11 g/mol
Exact Mass331.11
IUPAC Name2-[(9R)-7,7-dihydroxy-2,3-dimethyl-4-pyrazin-2-yloxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]acetic acid
SMILESCc1c(Oc2cnccn2)cc2c(c1C)[C@@H](CC(=O)O)O[B-]2(O)O
InChIInChI=1S/C15H16BN2O6/c1-8-9(2)15-10(16(21,22)24-12(15)6-14(19)20)5-11(8)23-13-7-17-3-4-18-13/h3-5,7,12,21-22H,6H2,1-2H3,(H,19,20)/q-1/t12-/m1/s1
InChIKeyJHAHDWMRAUSRRZ-GFCCVEGCSA-N
XLogP0.56
TPSA122.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.11
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(9R)-7,7-dihydroxy-2,3-dimethyl-4-pyrazin-2-yloxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-7,7-dihydroxy-2,3-dimethyl-4-pyrazin-2-yloxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]acetic acid?
The IUPAC name of 2-[(9R)-7,7-dihydroxy-2,3-dimethyl-4-pyrazin-2-yloxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]acetic acid (CID 91826017) is 2-[(9R)-7,7-dihydroxy-2,3-dimethyl-4-pyrazin-2-yloxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]acetic acid.
What is the SMILES notation for 2-[(9R)-7,7-dihydroxy-2,3-dimethyl-4-pyrazin-2-yloxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]acetic acid?
The canonical SMILES for 2-[(9R)-7,7-dihydroxy-2,3-dimethyl-4-pyrazin-2-yloxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]acetic acid is Cc1c(Oc2cnccn2)cc2c(c1C)[C@@H](CC(=O)O)O[B-]2(O)O.
What is the InChIKey of 2-[(9R)-7,7-dihydroxy-2,3-dimethyl-4-pyrazin-2-yloxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]acetic acid?
The InChIKey is JHAHDWMRAUSRRZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16BN2O6/c1-8-9(2)15-10(16(21,22)24-12(15)6-14(19)20)5-11(8)23-13-7-17-3-4-18-13/h3-5,7,12,21-22H,6H2,1-2H3,(H,19,20)/q-1/t12-/m1/s1.
What are the key properties of 2-[(9R)-7,7-dihydroxy-2,3-dimethyl-4-pyrazin-2-yloxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]acetic acid?
2-[(9R)-7,7-dihydroxy-2,3-dimethyl-4-pyrazin-2-yloxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]acetic acid has a molecular weight of 331.11 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-7,7-dihydroxy-2,3-dimethyl-4-pyrazin-2-yloxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]acetic acid is sourced from PubChem (CID 91826017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).