CID 20677837

C14H24B2O4W — CID 20677837

IUPAC—
SMILES[B]C1OC(COC)[CH-]C1C.[B]C1OC([CH2-])C(OC)C1C.[W+2]
InChIInChI=1S/2C7H12BO2.W/c1-5-3-6(4-9-2)10-7(5)8;1-4-6(9-3)5(2)10-7(4)8;/h3,5-7H,4H2,1-2H3;4-7H,2H2,1,3H3;/q2*-1;+2
InChIKeyUFJFHVKQXUGMSA-UHFFFAOYSA-N
MW461.81 g/mol
LogP0.73
Rot. Bonds3

About CID 20677837

CID 20677837 (PubChem CID 20677837) has the molecular formula C14H24B2O4W and a molecular weight of 461.81 g/mol.

Molecular Properties

Compound NameCID 20677837
PubChem CID20677837
Molecular FormulaC14H24B2O4W
Molecular Weight461.81 g/mol
Exact Mass462.14
IUPAC Name—
SMILES[B]C1OC(COC)[CH-]C1C.[B]C1OC([CH2-])C(OC)C1C.[W+2]
InChIInChI=1S/2C7H12BO2.W/c1-5-3-6(4-9-2)10-7(5)8;1-4-6(9-3)5(2)10-7(4)8;/h3,5-7H,4H2,1-2H3;4-7H,2H2,1,3H3;/q2*-1;+2
InChIKeyUFJFHVKQXUGMSA-UHFFFAOYSA-N
XLogP0.73
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.81
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 20677837?
The IUPAC name of CID 20677837 (CID 20677837) is not available.
What is the SMILES notation for CID 20677837?
The canonical SMILES for CID 20677837 is [B]C1OC(COC)[CH-]C1C.[B]C1OC([CH2-])C(OC)C1C.[W+2].
What is the InChIKey of CID 20677837?
The InChIKey is UFJFHVKQXUGMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12BO2.W/c1-5-3-6(4-9-2)10-7(5)8;1-4-6(9-3)5(2)10-7(4)8;/h3,5-7H,4H2,1-2H3;4-7H,2H2,1,3H3;/q2*-1;+2.
What are the key properties of CID 20677837?
CID 20677837 has a molecular weight of 461.81 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20677837 is sourced from PubChem (CID 20677837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).