CID 153446261

C12H21B2O8P — CID 153446261

IUPAC—
SMILES[B][C@H]1CC(OC)[C@@H](COP(=O)(O)OC2C[C@H]([B])O[C@@H]2COC)O1
InChIInChI=1S/C12H21B2O8P/c1-17-5-9-8(4-12(14)20-9)22-23(15,16)19-6-10-7(18-2)3-11(13)21-10/h7-12H,3-6H2,1-2H3,(H,15,16)/t7?,8?,9-,10-,11-,12-/m1/s1
InChIKeyGKGUGZMEFWHPMY-IVWMKOAXSA-N
MW345.89 g/mol
LogP-0.28
Rot. Bonds8

About CID 153446261

CID 153446261 (PubChem CID 153446261) has the molecular formula C12H21B2O8P and a molecular weight of 345.89 g/mol.

Molecular Properties

Compound NameCID 153446261
PubChem CID153446261
Molecular FormulaC12H21B2O8P
Molecular Weight345.89 g/mol
Exact Mass346.12
IUPAC Name—
SMILES[B][C@H]1CC(OC)[C@@H](COP(=O)(O)OC2C[C@H]([B])O[C@@H]2COC)O1
InChIInChI=1S/C12H21B2O8P/c1-17-5-9-8(4-12(14)20-9)22-23(15,16)19-6-10-7(18-2)3-11(13)21-10/h7-12H,3-6H2,1-2H3,(H,15,16)/t7?,8?,9-,10-,11-,12-/m1/s1
InChIKeyGKGUGZMEFWHPMY-IVWMKOAXSA-N
XLogP-0.28
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.89
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153446261?
The IUPAC name of CID 153446261 (CID 153446261) is not available.
What is the SMILES notation for CID 153446261?
The canonical SMILES for CID 153446261 is [B][C@H]1CC(OC)[C@@H](COP(=O)(O)OC2C[C@H]([B])O[C@@H]2COC)O1.
What is the InChIKey of CID 153446261?
The InChIKey is GKGUGZMEFWHPMY-IVWMKOAXSA-N. The full InChI is InChI=1S/C12H21B2O8P/c1-17-5-9-8(4-12(14)20-9)22-23(15,16)19-6-10-7(18-2)3-11(13)21-10/h7-12H,3-6H2,1-2H3,(H,15,16)/t7?,8?,9-,10-,11-,12-/m1/s1.
What are the key properties of CID 153446261?
CID 153446261 has a molecular weight of 345.89 g/mol, XLogP of -0.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153446261 is sourced from PubChem (CID 153446261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).