CID 145317547

C15H15BO8 — CID 145317547

IUPAC—
SMILES[B]C(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(C=O)c1
InChIInChI=1S/C15H15BO8/c16-15(21)22-7-8-1-2-11(9(3-8)6-17)23-13-5-10(18)4-12(24-13)14(19)20/h1-3,6,10,12-13,18H,4-5,7H2,(H,19,20)
InChIKeyHFBGAJPTKPQHIN-UHFFFAOYSA-N
MW334.09 g/mol
LogP0.63
Rot. Bonds6

About CID 145317547

CID 145317547 (PubChem CID 145317547) has the molecular formula C15H15BO8 and a molecular weight of 334.09 g/mol.

Molecular Properties

Compound NameCID 145317547
PubChem CID145317547
Molecular FormulaC15H15BO8
Molecular Weight334.09 g/mol
Exact Mass334.09
IUPAC Name—
SMILES[B]C(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(C=O)c1
InChIInChI=1S/C15H15BO8/c16-15(21)22-7-8-1-2-11(9(3-8)6-17)23-13-5-10(18)4-12(24-13)14(19)20/h1-3,6,10,12-13,18H,4-5,7H2,(H,19,20)
InChIKeyHFBGAJPTKPQHIN-UHFFFAOYSA-N
XLogP0.63
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.09
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 145317547?
The IUPAC name of CID 145317547 (CID 145317547) is not available.
What is the SMILES notation for CID 145317547?
The canonical SMILES for CID 145317547 is [B]C(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(C=O)c1.
What is the InChIKey of CID 145317547?
The InChIKey is HFBGAJPTKPQHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BO8/c16-15(21)22-7-8-1-2-11(9(3-8)6-17)23-13-5-10(18)4-12(24-13)14(19)20/h1-3,6,10,12-13,18H,4-5,7H2,(H,19,20).
What are the key properties of CID 145317547?
CID 145317547 has a molecular weight of 334.09 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145317547 is sourced from PubChem (CID 145317547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).