CID 58533920

C16H20BNO7 — CID 58533920

IUPAC—
SMILES[B][C@H]1CC(OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](CO)O1
InChIInChI=1S/C16H20BNO7/c1-18-15(20)8-22-10-2-4-11(5-3-10)23-9-16(21)25-12-6-14(17)24-13(12)7-19/h2-5,12-14,19H,6-9H2,1H3,(H,18,20)/t12?,13-,14-/m1/s1
InChIKeySJYXBOKOIVDRSO-ILMHWDKJSA-N
MW349.15 g/mol
LogP-0.62
Rot. Bonds8

About CID 58533920

CID 58533920 (PubChem CID 58533920) has the molecular formula C16H20BNO7 and a molecular weight of 349.15 g/mol.

Molecular Properties

Compound NameCID 58533920
PubChem CID58533920
Molecular FormulaC16H20BNO7
Molecular Weight349.15 g/mol
Exact Mass349.13
IUPAC Name—
SMILES[B][C@H]1CC(OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](CO)O1
InChIInChI=1S/C16H20BNO7/c1-18-15(20)8-22-10-2-4-11(5-3-10)23-9-16(21)25-12-6-14(17)24-13(12)7-19/h2-5,12-14,19H,6-9H2,1H3,(H,18,20)/t12?,13-,14-/m1/s1
InChIKeySJYXBOKOIVDRSO-ILMHWDKJSA-N
XLogP-0.62
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
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 CID 58533920?
The IUPAC name of CID 58533920 (CID 58533920) is not available.
What is the SMILES notation for CID 58533920?
The canonical SMILES for CID 58533920 is [B][C@H]1CC(OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](CO)O1.
What is the InChIKey of CID 58533920?
The InChIKey is SJYXBOKOIVDRSO-ILMHWDKJSA-N. The full InChI is InChI=1S/C16H20BNO7/c1-18-15(20)8-22-10-2-4-11(5-3-10)23-9-16(21)25-12-6-14(17)24-13(12)7-19/h2-5,12-14,19H,6-9H2,1H3,(H,18,20)/t12?,13-,14-/m1/s1.
What are the key properties of CID 58533920?
CID 58533920 has a molecular weight of 349.15 g/mol, XLogP of -0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58533920 is sourced from PubChem (CID 58533920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).