CID 161085985

C17H20B2O9 — CID 161085985

IUPAC—
SMILESCC/C=C/[B-]12OC(=O)C[C+]1CC(=O)O2.O=C1C[C+]2CC(=O)O[B-]2(/C=C/CO)O1
InChIInChI=1S/C9H11BO4.C8H9BO5/c1-2-3-4-10-7(5-8(11)13-10)6-9(12)14-10;10-3-1-2-9-6(4-7(11)13-9)5-8(12)14-9/h3-4H,2,5-6H2,1H3;1-2,10H,3-5H2/b4-3+;2-1+
InChIKeyUGNALSYSABUJNF-AVRNHWNZSA-N
MW389.96 g/mol
LogP0.47
Rot. Bonds4

About CID 161085985

CID 161085985 (PubChem CID 161085985) has the molecular formula C17H20B2O9 and a molecular weight of 389.96 g/mol.

Molecular Properties

Compound NameCID 161085985
PubChem CID161085985
Molecular FormulaC17H20B2O9
Molecular Weight389.96 g/mol
Exact Mass390.13
IUPAC Name—
SMILESCC/C=C/[B-]12OC(=O)C[C+]1CC(=O)O2.O=C1C[C+]2CC(=O)O[B-]2(/C=C/CO)O1
InChIInChI=1S/C9H11BO4.C8H9BO5/c1-2-3-4-10-7(5-8(11)13-10)6-9(12)14-10;10-3-1-2-9-6(4-7(11)13-9)5-8(12)14-9/h3-4H,2,5-6H2,1H3;1-2,10H,3-5H2/b4-3+;2-1+
InChIKeyUGNALSYSABUJNF-AVRNHWNZSA-N
XLogP0.47
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.96
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 161085985?
The IUPAC name of CID 161085985 (CID 161085985) is not available.
What is the SMILES notation for CID 161085985?
The canonical SMILES for CID 161085985 is CC/C=C/[B-]12OC(=O)C[C+]1CC(=O)O2.O=C1C[C+]2CC(=O)O[B-]2(/C=C/CO)O1.
What is the InChIKey of CID 161085985?
The InChIKey is UGNALSYSABUJNF-AVRNHWNZSA-N. The full InChI is InChI=1S/C9H11BO4.C8H9BO5/c1-2-3-4-10-7(5-8(11)13-10)6-9(12)14-10;10-3-1-2-9-6(4-7(11)13-9)5-8(12)14-9/h3-4H,2,5-6H2,1H3;1-2,10H,3-5H2/b4-3+;2-1+.
What are the key properties of CID 161085985?
CID 161085985 has a molecular weight of 389.96 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161085985 is sourced from PubChem (CID 161085985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).