CID 166559453

C11H22BO5PS — CID 166559453

IUPAC—
SMILES[B][C@@H]1O[C@H](COC(C)C)[C@H](OP(O)(=S)C(C)C)[C@H]1O
InChIInChI=1S/C11H22BO5PS/c1-6(2)15-5-8-10(9(13)11(12)16-8)17-18(14,19)7(3)4/h6-11,13H,5H2,1-4H3,(H,14,19)/t8-,9-,10+,11-,18?/m1/s1
InChIKeyBJIONEVYAZNPOH-JQISPPFASA-N
MW308.15 g/mol
LogP0.76
Rot. Bonds6

About CID 166559453

CID 166559453 (PubChem CID 166559453) has the molecular formula C11H22BO5PS and a molecular weight of 308.15 g/mol.

Molecular Properties

Compound NameCID 166559453
PubChem CID166559453
Molecular FormulaC11H22BO5PS
Molecular Weight308.15 g/mol
Exact Mass308.10
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC(C)C)[C@H](OP(O)(=S)C(C)C)[C@H]1O
InChIInChI=1S/C11H22BO5PS/c1-6(2)15-5-8-10(9(13)11(12)16-8)17-18(14,19)7(3)4/h6-11,13H,5H2,1-4H3,(H,14,19)/t8-,9-,10+,11-,18?/m1/s1
InChIKeyBJIONEVYAZNPOH-JQISPPFASA-N
XLogP0.76
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 166559436
CID 166559436
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CID 174045763
(2S,3R,5R)-4-dihydroxyphosphinothioyloxy-2-methyl-5-(propan-2-yloxymethyl)oxolan-3-ol
CID 58584292
CID 59925261
CID 59925261
CID 89182472
CID 89182472
CID 159888747
CID 159888747
CID 162130070
CID 162130070
[[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide
CID 152811134
CID 20609290
CID 20609290
CID 88543139
CID 88543139
CID 166559451
CID 166559451

Frequently Asked Questions

What is the IUPAC name of CID 166559453?
The IUPAC name of CID 166559453 (CID 166559453) is not available.
What is the SMILES notation for CID 166559453?
The canonical SMILES for CID 166559453 is [B][C@@H]1O[C@H](COC(C)C)[C@H](OP(O)(=S)C(C)C)[C@H]1O.
What is the InChIKey of CID 166559453?
The InChIKey is BJIONEVYAZNPOH-JQISPPFASA-N. The full InChI is InChI=1S/C11H22BO5PS/c1-6(2)15-5-8-10(9(13)11(12)16-8)17-18(14,19)7(3)4/h6-11,13H,5H2,1-4H3,(H,14,19)/t8-,9-,10+,11-,18?/m1/s1.
What are the key properties of CID 166559453?
CID 166559453 has a molecular weight of 308.15 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166559453 is sourced from PubChem (CID 166559453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).