CID 158367851

C13H18BO4P — CID 158367851

IUPAC—
SMILES[B][C@H]1CC(C)[C@@H](COP(=O)(O)Cc2ccccc2)O1
InChIInChI=1S/C13H18BO4P/c1-10-7-13(14)18-12(10)8-17-19(15,16)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,15,16)/t10?,12-,13-/m1/s1
InChIKeyLIIDAIVAXWQZDO-SKVSWLLESA-N
MW280.07 g/mol
LogP2.31
Rot. Bonds5

About CID 158367851

CID 158367851 (PubChem CID 158367851) has the molecular formula C13H18BO4P and a molecular weight of 280.07 g/mol.

Molecular Properties

Compound NameCID 158367851
PubChem CID158367851
Molecular FormulaC13H18BO4P
Molecular Weight280.07 g/mol
Exact Mass280.10
IUPAC Name—
SMILES[B][C@H]1CC(C)[C@@H](COP(=O)(O)Cc2ccccc2)O1
InChIInChI=1S/C13H18BO4P/c1-10-7-13(14)18-12(10)8-17-19(15,16)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,15,16)/t10?,12-,13-/m1/s1
InChIKeyLIIDAIVAXWQZDO-SKVSWLLESA-N
XLogP2.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.07
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 158367851 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 90136214
CID 90136214
benzyl(octoxy)phosphinic acid
CID 57273466
benzyl(phenoxy)phosphinic acid
CID 54071062
CID 58593490
CID 58593490
[chloro(ethoxy)phosphoryl]methylbenzene
CID 12634157
(3-hydroxy-5-methyloxolan-2-yl)methyl dihydrogen phosphate
CID 23594182
CID 161379011
CID 161379011
CID 20609290
CID 20609290
benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl]phosphonamidic acid
CID 54530386
benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid
CID 59812693
[(2R,3R,4S,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl [(2S,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl] hydrogen phosphate
CID 101040386
CID 59968610
CID 59968610

Frequently Asked Questions

What is the IUPAC name of CID 158367851?
The IUPAC name of CID 158367851 (CID 158367851) is not available.
What is the SMILES notation for CID 158367851?
The canonical SMILES for CID 158367851 is [B][C@H]1CC(C)[C@@H](COP(=O)(O)Cc2ccccc2)O1.
What is the InChIKey of CID 158367851?
The InChIKey is LIIDAIVAXWQZDO-SKVSWLLESA-N. The full InChI is InChI=1S/C13H18BO4P/c1-10-7-13(14)18-12(10)8-17-19(15,16)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,15,16)/t10?,12-,13-/m1/s1.
What are the key properties of CID 158367851?
CID 158367851 has a molecular weight of 280.07 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158367851 is sourced from PubChem (CID 158367851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).