CID 87858455

C13H28BO5P — CID 87858455

IUPAC—
SMILES[B][C@@H](C[C@H](CC)OCP(=O)(OC(C)C)OC(C)C)OC
InChIInChI=1S/C13H28BO5P/c1-7-12(8-13(14)16-6)17-9-20(15,18-10(2)3)19-11(4)5/h10-13H,7-9H2,1-6H3/t12-,13+/m0/s1
InChIKeyRJSZZIHYYUCOHO-QWHCGFSZSA-N
MW306.15 g/mol
LogP3.31
Rot. Bonds11

About CID 87858455

CID 87858455 (PubChem CID 87858455) has the molecular formula C13H28BO5P and a molecular weight of 306.15 g/mol.

Molecular Properties

Compound NameCID 87858455
PubChem CID87858455
Molecular FormulaC13H28BO5P
Molecular Weight306.15 g/mol
Exact Mass306.18
IUPAC Name—
SMILES[B][C@@H](C[C@H](CC)OCP(=O)(OC(C)C)OC(C)C)OC
InChIInChI=1S/C13H28BO5P/c1-7-12(8-13(14)16-6)17-9-20(15,18-10(2)3)19-11(4)5/h10-13H,7-9H2,1-6H3/t12-,13+/m0/s1
InChIKeyRJSZZIHYYUCOHO-QWHCGFSZSA-N
XLogP3.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 87858455 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 87858455?
The IUPAC name of CID 87858455 (CID 87858455) is not available.
What is the SMILES notation for CID 87858455?
The canonical SMILES for CID 87858455 is [B][C@@H](C[C@H](CC)OCP(=O)(OC(C)C)OC(C)C)OC.
What is the InChIKey of CID 87858455?
The InChIKey is RJSZZIHYYUCOHO-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H28BO5P/c1-7-12(8-13(14)16-6)17-9-20(15,18-10(2)3)19-11(4)5/h10-13H,7-9H2,1-6H3/t12-,13+/m0/s1.
What are the key properties of CID 87858455?
CID 87858455 has a molecular weight of 306.15 g/mol, XLogP of 3.31, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87858455 is sourced from PubChem (CID 87858455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).