CID 58197354

C23H31BN2O6 — CID 58197354

IUPAC—
SMILESCOC1CCC2(CC1)Oc1ccc(B3OC(C)(C)C(C)(C)O3)cc1C21NC(=O)N(C)C1=O
InChIInChI=1S/C23H31BN2O6/c1-20(2)21(3,4)32-24(31-20)14-7-8-17-16(13-14)23(18(27)26(5)19(28)25-23)22(30-17)11-9-15(29-6)10-12-22/h7-8,13,15H,9-12H2,1-6H3,(H,25,28)
InChIKeyKRQASGNNUCDWCC-UHFFFAOYSA-N
MW442.32 g/mol
LogP2.08
Rot. Bonds2

About CID 58197354

CID 58197354 (PubChem CID 58197354) has the molecular formula C23H31BN2O6 and a molecular weight of 442.32 g/mol.

Molecular Properties

Compound NameCID 58197354
PubChem CID58197354
Molecular FormulaC23H31BN2O6
Molecular Weight442.32 g/mol
Exact Mass442.23
IUPAC Name—
SMILESCOC1CCC2(CC1)Oc1ccc(B3OC(C)(C)C(C)(C)O3)cc1C21NC(=O)N(C)C1=O
InChIInChI=1S/C23H31BN2O6/c1-20(2)21(3,4)32-24(31-20)14-7-8-17-16(13-14)23(18(27)26(5)19(28)25-23)22(30-17)11-9-15(29-6)10-12-22/h7-8,13,15H,9-12H2,1-6H3,(H,25,28)
InChIKeyKRQASGNNUCDWCC-UHFFFAOYSA-N
XLogP2.08
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58197354?
The IUPAC name of CID 58197354 (CID 58197354) is not available.
What is the SMILES notation for CID 58197354?
The canonical SMILES for CID 58197354 is COC1CCC2(CC1)Oc1ccc(B3OC(C)(C)C(C)(C)O3)cc1C21NC(=O)N(C)C1=O.
What is the InChIKey of CID 58197354?
The InChIKey is KRQASGNNUCDWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BN2O6/c1-20(2)21(3,4)32-24(31-20)14-7-8-17-16(13-14)23(18(27)26(5)19(28)25-23)22(30-17)11-9-15(29-6)10-12-22/h7-8,13,15H,9-12H2,1-6H3,(H,25,28).
What are the key properties of CID 58197354?
CID 58197354 has a molecular weight of 442.32 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197354 is sourced from PubChem (CID 58197354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).