CID 159700091

C13H25BFO5P — CID 159700091

IUPAC—
SMILES[B]C1OC(COC(C)(C)C)[C@H](F)[C@H]1OP(=O)(O)C(C)(C)C
InChIInChI=1S/C13H25BFO5P/c1-12(2,3)18-7-8-9(15)10(11(14)19-8)20-21(16,17)13(4,5)6/h8-11H,7H2,1-6H3,(H,16,17)/t8?,9-,10+,11?/m0/s1
InChIKeyKRWHJAJNOBANHI-LIZLNQBYSA-N
MW322.12 g/mol
LogP2.40
Rot. Bonds4

About CID 159700091

CID 159700091 (PubChem CID 159700091) has the molecular formula C13H25BFO5P and a molecular weight of 322.12 g/mol.

Molecular Properties

Compound NameCID 159700091
PubChem CID159700091
Molecular FormulaC13H25BFO5P
Molecular Weight322.12 g/mol
Exact Mass322.15
IUPAC Name—
SMILES[B]C1OC(COC(C)(C)C)[C@H](F)[C@H]1OP(=O)(O)C(C)(C)C
InChIInChI=1S/C13H25BFO5P/c1-12(2,3)18-7-8-9(15)10(11(14)19-8)20-21(16,17)13(4,5)6/h8-11H,7H2,1-6H3,(H,16,17)/t8?,9-,10+,11?/m0/s1
InChIKeyKRWHJAJNOBANHI-LIZLNQBYSA-N
XLogP2.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 159700091?
The IUPAC name of CID 159700091 (CID 159700091) is not available.
What is the SMILES notation for CID 159700091?
The canonical SMILES for CID 159700091 is [B]C1OC(COC(C)(C)C)[C@H](F)[C@H]1OP(=O)(O)C(C)(C)C.
What is the InChIKey of CID 159700091?
The InChIKey is KRWHJAJNOBANHI-LIZLNQBYSA-N. The full InChI is InChI=1S/C13H25BFO5P/c1-12(2,3)18-7-8-9(15)10(11(14)19-8)20-21(16,17)13(4,5)6/h8-11H,7H2,1-6H3,(H,16,17)/t8?,9-,10+,11?/m0/s1.
What are the key properties of CID 159700091?
CID 159700091 has a molecular weight of 322.12 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159700091 is sourced from PubChem (CID 159700091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).