CID 91594705

C26H43B4O8- — CID 91594705

IUPAC—
SMILES[B]C1CC(CCC2OC([B])CC2O[CH2-])C(COC)O1.[B]C1CC(OC)C(CCC2CC(COC)OC2[B])O1
InChIInChI=1S/C13H22B2O4.C13H21B2O4/c1-16-7-9-5-8(13(15)18-9)3-4-10-11(17-2)6-12(14)19-10;1-16-7-11-8(5-12(14)19-11)3-4-9-10(17-2)6-13(15)18-9/h8-13H,3-7H2,1-2H3;8-13H,2-7H2,1H3/q;-1
InChIKeyYSTSZQHEXDBGKD-UHFFFAOYSA-N
MW526.87 g/mol
LogP1.38
Rot. Bonds12

About CID 91594705

CID 91594705 (PubChem CID 91594705) has the molecular formula C26H43B4O8- and a molecular weight of 526.87 g/mol.

Molecular Properties

Compound NameCID 91594705
PubChem CID91594705
Molecular FormulaC26H43B4O8-
Molecular Weight526.87 g/mol
Exact Mass527.33
IUPAC Name—
SMILES[B]C1CC(CCC2OC([B])CC2O[CH2-])C(COC)O1.[B]C1CC(OC)C(CCC2CC(COC)OC2[B])O1
InChIInChI=1S/C13H22B2O4.C13H21B2O4/c1-16-7-9-5-8(13(15)18-9)3-4-10-11(17-2)6-12(14)19-10;1-16-7-11-8(5-12(14)19-11)3-4-9-10(17-2)6-13(15)18-9/h8-13H,3-7H2,1-2H3;8-13H,2-7H2,1H3/q;-1
InChIKeyYSTSZQHEXDBGKD-UHFFFAOYSA-N
XLogP1.38
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.87
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 91594705?
The IUPAC name of CID 91594705 (CID 91594705) is not available.
What is the SMILES notation for CID 91594705?
The canonical SMILES for CID 91594705 is [B]C1CC(CCC2OC([B])CC2O[CH2-])C(COC)O1.[B]C1CC(OC)C(CCC2CC(COC)OC2[B])O1.
What is the InChIKey of CID 91594705?
The InChIKey is YSTSZQHEXDBGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22B2O4.C13H21B2O4/c1-16-7-9-5-8(13(15)18-9)3-4-10-11(17-2)6-12(14)19-10;1-16-7-11-8(5-12(14)19-11)3-4-9-10(17-2)6-13(15)18-9/h8-13H,3-7H2,1-2H3;8-13H,2-7H2,1H3/q;-1.
What are the key properties of CID 91594705?
CID 91594705 has a molecular weight of 526.87 g/mol, XLogP of 1.38, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91594705 is sourced from PubChem (CID 91594705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).