CID 58534059

C17H22BNO6 — CID 58534059

IUPAC—
SMILES[B][C@H]1CC(OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](CC)O1
InChIInChI=1S/C17H22BNO6/c1-3-13-14(8-15(18)24-13)25-17(21)10-23-12-6-4-11(5-7-12)22-9-16(20)19-2/h4-7,13-15H,3,8-10H2,1-2H3,(H,19,20)/t13-,14?,15-/m1/s1
InChIKeyDCCXPWTWHRYOQH-GIJJTGMTSA-N
MW347.18 g/mol
LogP0.80
Rot. Bonds8

About CID 58534059

CID 58534059 (PubChem CID 58534059) has the molecular formula C17H22BNO6 and a molecular weight of 347.18 g/mol.

Molecular Properties

Compound NameCID 58534059
PubChem CID58534059
Molecular FormulaC17H22BNO6
Molecular Weight347.18 g/mol
Exact Mass347.15
IUPAC Name—
SMILES[B][C@H]1CC(OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](CC)O1
InChIInChI=1S/C17H22BNO6/c1-3-13-14(8-15(18)24-13)25-17(21)10-23-12-6-4-11(5-7-12)22-9-16(20)19-2/h4-7,13-15H,3,8-10H2,1-2H3,(H,19,20)/t13-,14?,15-/m1/s1
InChIKeyDCCXPWTWHRYOQH-GIJJTGMTSA-N
XLogP0.80
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 58534059?
The IUPAC name of CID 58534059 (CID 58534059) is not available.
What is the SMILES notation for CID 58534059?
The canonical SMILES for CID 58534059 is [B][C@H]1CC(OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](CC)O1.
What is the InChIKey of CID 58534059?
The InChIKey is DCCXPWTWHRYOQH-GIJJTGMTSA-N. The full InChI is InChI=1S/C17H22BNO6/c1-3-13-14(8-15(18)24-13)25-17(21)10-23-12-6-4-11(5-7-12)22-9-16(20)19-2/h4-7,13-15H,3,8-10H2,1-2H3,(H,19,20)/t13-,14?,15-/m1/s1.
What are the key properties of CID 58534059?
CID 58534059 has a molecular weight of 347.18 g/mol, XLogP of 0.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58534059 is sourced from PubChem (CID 58534059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).