CID 59149109

C20H36B4O7PS- — CID 59149109

IUPAC—
SMILESCC(C)OCC1OC2[B][B]C(C)C(C)[B][B]C3CC(OC(C)C)C(CSP(=O)([O-])OC1C2)O3
InChIInChI=1S/C20H37B4O7PS/c1-11(2)27-9-17-16-8-20(29-17)24-22-14(6)13(5)21-23-19-7-15(28-12(3)4)18(30-19)10-33-32(25,26)31-16/h11-20H,7-10H2,1-6H3,(H,25,26)/p-1
InChIKeyYJIRSEAZQXCHRD-UHFFFAOYSA-M
MW494.79 g/mol
LogP2.30
Rot. Bonds5

About CID 59149109

CID 59149109 (PubChem CID 59149109) has the molecular formula C20H36B4O7PS- and a molecular weight of 494.79 g/mol.

Molecular Properties

Compound NameCID 59149109
PubChem CID59149109
Molecular FormulaC20H36B4O7PS-
Molecular Weight494.79 g/mol
Exact Mass495.23
IUPAC Name—
SMILESCC(C)OCC1OC2[B][B]C(C)C(C)[B][B]C3CC(OC(C)C)C(CSP(=O)([O-])OC1C2)O3
InChIInChI=1S/C20H37B4O7PS/c1-11(2)27-9-17-16-8-20(29-17)24-22-14(6)13(5)21-23-19-7-15(28-12(3)4)18(30-19)10-33-32(25,26)31-16/h11-20H,7-10H2,1-6H3,(H,25,26)/p-1
InChIKeyYJIRSEAZQXCHRD-UHFFFAOYSA-M
XLogP2.30
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.79
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 59149109?
The IUPAC name of CID 59149109 (CID 59149109) is not available.
What is the SMILES notation for CID 59149109?
The canonical SMILES for CID 59149109 is CC(C)OCC1OC2[B][B]C(C)C(C)[B][B]C3CC(OC(C)C)C(CSP(=O)([O-])OC1C2)O3.
What is the InChIKey of CID 59149109?
The InChIKey is YJIRSEAZQXCHRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H37B4O7PS/c1-11(2)27-9-17-16-8-20(29-17)24-22-14(6)13(5)21-23-19-7-15(28-12(3)4)18(30-19)10-33-32(25,26)31-16/h11-20H,7-10H2,1-6H3,(H,25,26)/p-1.
What are the key properties of CID 59149109?
CID 59149109 has a molecular weight of 494.79 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59149109 is sourced from PubChem (CID 59149109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).