CID 66584049

C18H22BO8 — CID 66584049

IUPAC—
SMILESCOc1ccc(O[B]Oc2ccc(OC)c(OC)c2OC)c(OC)c1OC
InChIInChI=1S/C18H22BO8/c1-20-11-7-9-13(17(24-5)15(11)22-3)26-19-27-14-10-8-12(21-2)16(23-4)18(14)25-6/h7-10H,1-6H3
InChIKeyKOWHILZIZFGALX-UHFFFAOYSA-N
MW377.18 g/mol
LogP2.73
Rot. Bonds10

About CID 66584049

CID 66584049 (PubChem CID 66584049) has the molecular formula C18H22BO8 and a molecular weight of 377.18 g/mol.

Molecular Properties

Compound NameCID 66584049
PubChem CID66584049
Molecular FormulaC18H22BO8
Molecular Weight377.18 g/mol
Exact Mass377.14
IUPAC Name—
SMILESCOc1ccc(O[B]Oc2ccc(OC)c(OC)c2OC)c(OC)c1OC
InChIInChI=1S/C18H22BO8/c1-20-11-7-9-13(17(24-5)15(11)22-3)26-19-27-14-10-8-12(21-2)16(23-4)18(14)25-6/h7-10H,1-6H3
InChIKeyKOWHILZIZFGALX-UHFFFAOYSA-N
XLogP2.73
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 66584049?
The IUPAC name of CID 66584049 (CID 66584049) is not available.
What is the SMILES notation for CID 66584049?
The canonical SMILES for CID 66584049 is COc1ccc(O[B]Oc2ccc(OC)c(OC)c2OC)c(OC)c1OC.
What is the InChIKey of CID 66584049?
The InChIKey is KOWHILZIZFGALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BO8/c1-20-11-7-9-13(17(24-5)15(11)22-3)26-19-27-14-10-8-12(21-2)16(23-4)18(14)25-6/h7-10H,1-6H3.
What are the key properties of CID 66584049?
CID 66584049 has a molecular weight of 377.18 g/mol, XLogP of 2.73, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66584049 is sourced from PubChem (CID 66584049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).