CID 66714636

C18H18BO6 — CID 66714636

IUPAC—
SMILESCCOC(=O)c1cccc(O[B]Oc2cccc(C(=O)OCC)c2)c1
InChIInChI=1S/C18H18BO6/c1-3-22-17(20)13-7-5-9-15(11-13)24-19-25-16-10-6-8-14(12-16)18(21)23-4-2/h5-12H,3-4H2,1-2H3
InChIKeyXOMJIVLXLRPNHK-UHFFFAOYSA-N
MW341.15 g/mol
LogP3.03
Rot. Bonds8

About CID 66714636

CID 66714636 (PubChem CID 66714636) has the molecular formula C18H18BO6 and a molecular weight of 341.15 g/mol.

Molecular Properties

Compound NameCID 66714636
PubChem CID66714636
Molecular FormulaC18H18BO6
Molecular Weight341.15 g/mol
Exact Mass341.12
IUPAC Name—
SMILESCCOC(=O)c1cccc(O[B]Oc2cccc(C(=O)OCC)c2)c1
InChIInChI=1S/C18H18BO6/c1-3-22-17(20)13-7-5-9-15(11-13)24-19-25-16-10-6-8-14(12-16)18(21)23-4-2/h5-12H,3-4H2,1-2H3
InChIKeyXOMJIVLXLRPNHK-UHFFFAOYSA-N
XLogP3.03
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 66714636?
The IUPAC name of CID 66714636 (CID 66714636) is not available.
What is the SMILES notation for CID 66714636?
The canonical SMILES for CID 66714636 is CCOC(=O)c1cccc(O[B]Oc2cccc(C(=O)OCC)c2)c1.
What is the InChIKey of CID 66714636?
The InChIKey is XOMJIVLXLRPNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BO6/c1-3-22-17(20)13-7-5-9-15(11-13)24-19-25-16-10-6-8-14(12-16)18(21)23-4-2/h5-12H,3-4H2,1-2H3.
What are the key properties of CID 66714636?
CID 66714636 has a molecular weight of 341.15 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66714636 is sourced from PubChem (CID 66714636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).