CID 140802590

C16H19B2O7 — CID 140802590

IUPAC—
SMILESO[B]Oc1ccc(OCCC(O)COc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C16H19B2O7/c19-13(11-24-15-3-1-12(2-4-15)18(21)22)9-10-23-14-5-7-16(8-6-14)25-17-20/h1-8,13,19-22H,9-11H2
InChIKeyOYJVUJYALYIJGH-UHFFFAOYSA-N
MW344.95 g/mol
LogP-0.52
Rot. Bonds10

About CID 140802590

CID 140802590 (PubChem CID 140802590) has the molecular formula C16H19B2O7 and a molecular weight of 344.95 g/mol.

Molecular Properties

Compound NameCID 140802590
PubChem CID140802590
Molecular FormulaC16H19B2O7
Molecular Weight344.95 g/mol
Exact Mass345.13
IUPAC Name—
SMILESO[B]Oc1ccc(OCCC(O)COc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C16H19B2O7/c19-13(11-24-15-3-1-12(2-4-15)18(21)22)9-10-23-14-5-7-16(8-6-14)25-17-20/h1-8,13,19-22H,9-11H2
InChIKeyOYJVUJYALYIJGH-UHFFFAOYSA-N
XLogP-0.52
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.95
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 158374433
[4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid
CID 69379924
[4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid
CID 107754401
1-(4-bromophenoxy)-4-methoxybutan-2-ol
CID 117236778
1,5-diphenoxypentan-3-ol
CID 5314309
(4-prop-2-ynoxyphenyl)boronic acid
CID 119086652
[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]boronic acid
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[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]boronic acid
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Frequently Asked Questions

What is the IUPAC name of CID 140802590?
The IUPAC name of CID 140802590 (CID 140802590) is not available.
What is the SMILES notation for CID 140802590?
The canonical SMILES for CID 140802590 is O[B]Oc1ccc(OCCC(O)COc2ccc(B(O)O)cc2)cc1.
What is the InChIKey of CID 140802590?
The InChIKey is OYJVUJYALYIJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19B2O7/c19-13(11-24-15-3-1-12(2-4-15)18(21)22)9-10-23-14-5-7-16(8-6-14)25-17-20/h1-8,13,19-22H,9-11H2.
What are the key properties of CID 140802590?
CID 140802590 has a molecular weight of 344.95 g/mol, XLogP of -0.52, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140802590 is sourced from PubChem (CID 140802590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).