CID 89410920

C15H23B2N3O5 — CID 89410920

IUPAC—
SMILES[B][C@H]1CC(OC)[C@@H](Cn2cc(COC3C[C@H]([B])O[C@@H]3COC)nn2)O1
InChIInChI=1S/C15H23B2N3O5/c1-21-8-13-11(4-15(17)25-13)23-7-9-5-20(19-18-9)6-12-10(22-2)3-14(16)24-12/h5,10-15H,3-4,6-8H2,1-2H3/t10?,11?,12-,13-,14-,15-/m1/s1
InChIKeyVHWYUWSIBFOMCM-VQWKSAMMSA-N
MW346.99 g/mol
LogP-0.61
Rot. Bonds8

About CID 89410920

CID 89410920 (PubChem CID 89410920) has the molecular formula C15H23B2N3O5 and a molecular weight of 346.99 g/mol.

Molecular Properties

Compound NameCID 89410920
PubChem CID89410920
Molecular FormulaC15H23B2N3O5
Molecular Weight346.99 g/mol
Exact Mass347.18
IUPAC Name—
SMILES[B][C@H]1CC(OC)[C@@H](Cn2cc(COC3C[C@H]([B])O[C@@H]3COC)nn2)O1
InChIInChI=1S/C15H23B2N3O5/c1-21-8-13-11(4-15(17)25-13)23-7-9-5-20(19-18-9)6-12-10(22-2)3-14(16)24-12/h5,10-15H,3-4,6-8H2,1-2H3/t10?,11?,12-,13-,14-,15-/m1/s1
InChIKeyVHWYUWSIBFOMCM-VQWKSAMMSA-N
XLogP-0.61
TPSA76.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.99
LogP ≤ 5-0.61
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 89410920?
The IUPAC name of CID 89410920 (CID 89410920) is not available.
What is the SMILES notation for CID 89410920?
The canonical SMILES for CID 89410920 is [B][C@H]1CC(OC)[C@@H](Cn2cc(COC3C[C@H]([B])O[C@@H]3COC)nn2)O1.
What is the InChIKey of CID 89410920?
The InChIKey is VHWYUWSIBFOMCM-VQWKSAMMSA-N. The full InChI is InChI=1S/C15H23B2N3O5/c1-21-8-13-11(4-15(17)25-13)23-7-9-5-20(19-18-9)6-12-10(22-2)3-14(16)24-12/h5,10-15H,3-4,6-8H2,1-2H3/t10?,11?,12-,13-,14-,15-/m1/s1.
What are the key properties of CID 89410920?
CID 89410920 has a molecular weight of 346.99 g/mol, XLogP of -0.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89410920 is sourced from PubChem (CID 89410920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).