CID 123510961

C8H13BO4 — CID 123510961

IUPAC—
SMILES[B]C1OC(CO)C(O)C12CCCO2
InChIInChI=1S/C8H13BO4/c9-7-8(2-1-3-12-8)6(11)5(4-10)13-7/h5-7,10-11H,1-4H2
InChIKeyZOVIFGZNGYHBRU-UHFFFAOYSA-N
MW184.00 g/mol
LogP-1.22
Rot. Bonds1

About CID 123510961

CID 123510961 (PubChem CID 123510961) has the molecular formula C8H13BO4 and a molecular weight of 184.00 g/mol.

Molecular Properties

Compound NameCID 123510961
PubChem CID123510961
Molecular FormulaC8H13BO4
Molecular Weight184.00 g/mol
Exact Mass184.09
IUPAC Name—
SMILES[B]C1OC(CO)C(O)C12CCCO2
InChIInChI=1S/C8H13BO4/c9-7-8(2-1-3-12-8)6(11)5(4-10)13-7/h5-7,10-11H,1-4H2
InChIKeyZOVIFGZNGYHBRU-UHFFFAOYSA-N
XLogP-1.22
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.00
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione
CID 67962107
1-[(5R,6S,8R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione
CID 57344321
CID 123292061
CID 123292061
CID 162602817
CID 162602817
CID 88930633
CID 88930633
(5R,6R,8R,9R)-6-(2-amino-6-methoxypurin-9-yl)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-9-ol
CID 67772128
CID 88533408
CID 88533408
1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione
CID 67962113
1-[(4R,5S,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-1-methylpyrimidin-1-ium-2,4-dione
CID 140689272
4-amino-1-[(4R,5R,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidin-2-one
CID 67773541
spiro[bicyclo[1.1.0]butane-2,2'-oxolane]
CID 89367197
(2S,4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 131203511

Frequently Asked Questions

What is the IUPAC name of CID 123510961?
The IUPAC name of CID 123510961 (CID 123510961) is not available.
What is the SMILES notation for CID 123510961?
The canonical SMILES for CID 123510961 is [B]C1OC(CO)C(O)C12CCCO2.
What is the InChIKey of CID 123510961?
The InChIKey is ZOVIFGZNGYHBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BO4/c9-7-8(2-1-3-12-8)6(11)5(4-10)13-7/h5-7,10-11H,1-4H2.
What are the key properties of CID 123510961?
CID 123510961 has a molecular weight of 184.00 g/mol, XLogP of -1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123510961 is sourced from PubChem (CID 123510961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).