CID 57033194

C18H24BN2O6 — CID 57033194

IUPAC—
SMILESCC(C)(C)OC(=O)n1cccc1O[B]Oc1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24BN2O6/c1-17(2,3)24-15(22)20-11-7-9-13(20)26-19-27-14-10-8-12-21(14)16(23)25-18(4,5)6/h7-12H,1-6H3
InChIKeySJBXJHSUVJTEJP-UHFFFAOYSA-N
MW375.21 g/mol
LogP3.85
Rot. Bonds4

About CID 57033194

CID 57033194 (PubChem CID 57033194) has the molecular formula C18H24BN2O6 and a molecular weight of 375.21 g/mol.

Molecular Properties

Compound NameCID 57033194
PubChem CID57033194
Molecular FormulaC18H24BN2O6
Molecular Weight375.21 g/mol
Exact Mass375.17
IUPAC Name—
SMILESCC(C)(C)OC(=O)n1cccc1O[B]Oc1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24BN2O6/c1-17(2,3)24-15(22)20-11-7-9-13(20)26-19-27-14-10-8-12-21(14)16(23)25-18(4,5)6/h7-12H,1-6H3
InChIKeySJBXJHSUVJTEJP-UHFFFAOYSA-N
XLogP3.85
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 CID 57033194?
The IUPAC name of CID 57033194 (CID 57033194) is not available.
What is the SMILES notation for CID 57033194?
The canonical SMILES for CID 57033194 is CC(C)(C)OC(=O)n1cccc1O[B]Oc1cccn1C(=O)OC(C)(C)C.
What is the InChIKey of CID 57033194?
The InChIKey is SJBXJHSUVJTEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN2O6/c1-17(2,3)24-15(22)20-11-7-9-13(20)26-19-27-14-10-8-12-21(14)16(23)25-18(4,5)6/h7-12H,1-6H3.
What are the key properties of CID 57033194?
CID 57033194 has a molecular weight of 375.21 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57033194 is sourced from PubChem (CID 57033194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).