CID 59925402

C16H28B2O7PS- — CID 59925402

IUPAC—
SMILES[B][C@H]1CC(OC(C)C)[C@@H](CSP(=O)([O-])OC2C[C@H]([B])O[C@@H]2COC(C)C)O1
InChIInChI=1S/C16H29B2O7PS/c1-9(2)21-7-13-12(6-16(18)23-13)25-26(19,20)27-8-14-11(22-10(3)4)5-15(17)24-14/h9-16H,5-8H2,1-4H3,(H,19,20)/p-1/t11?,12?,13-,14-,15-,16-/m1/s1
InChIKeyDNPIPMNMXSDMNF-XJIVYGFWSA-M
MW417.06 g/mol
LogP1.36
Rot. Bonds10

About CID 59925402

CID 59925402 (PubChem CID 59925402) has the molecular formula C16H28B2O7PS- and a molecular weight of 417.06 g/mol.

Molecular Properties

Compound NameCID 59925402
PubChem CID59925402
Molecular FormulaC16H28B2O7PS-
Molecular Weight417.06 g/mol
Exact Mass417.15
IUPAC Name—
SMILES[B][C@H]1CC(OC(C)C)[C@@H](CSP(=O)([O-])OC2C[C@H]([B])O[C@@H]2COC(C)C)O1
InChIInChI=1S/C16H29B2O7PS/c1-9(2)21-7-13-12(6-16(18)23-13)25-26(19,20)27-8-14-11(22-10(3)4)5-15(17)24-14/h9-16H,5-8H2,1-4H3,(H,19,20)/p-1/t11?,12?,13-,14-,15-,16-/m1/s1
InChIKeyDNPIPMNMXSDMNF-XJIVYGFWSA-M
XLogP1.36
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.06
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 59925402 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 59991582
CID 59991582
CID 59539992
CID 59539992
CID 22965246
CID 22965246
CID 22965235
CID 22965235
CID 159552777
CID 159552777
CID 159546085
CID 159546085
[2-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[(5-methyl-3-propan-2-yloxyoxolan-2-yl)methylsulfanyl]phosphinate
CID 22965122
CID 20609290
CID 20609290
[(2R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylamino]phosphinate
CID 59991673
CID 22965180
CID 22965180
CID 159544655
CID 159544655
CID 158329075
CID 158329075

Frequently Asked Questions

What is the IUPAC name of CID 59925402?
The IUPAC name of CID 59925402 (CID 59925402) is not available.
What is the SMILES notation for CID 59925402?
The canonical SMILES for CID 59925402 is [B][C@H]1CC(OC(C)C)[C@@H](CSP(=O)([O-])OC2C[C@H]([B])O[C@@H]2COC(C)C)O1.
What is the InChIKey of CID 59925402?
The InChIKey is DNPIPMNMXSDMNF-XJIVYGFWSA-M. The full InChI is InChI=1S/C16H29B2O7PS/c1-9(2)21-7-13-12(6-16(18)23-13)25-26(19,20)27-8-14-11(22-10(3)4)5-15(17)24-14/h9-16H,5-8H2,1-4H3,(H,19,20)/p-1/t11?,12?,13-,14-,15-,16-/m1/s1.
What are the key properties of CID 59925402?
CID 59925402 has a molecular weight of 417.06 g/mol, XLogP of 1.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59925402 is sourced from PubChem (CID 59925402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).