CID 58193016

C14H24B3O7PS- — CID 58193016

IUPAC—
SMILES[B][B][C@@H]1O[C@H](COP([O-])(=S)O[C@H]2C(C)[C@@H](COC)O[C@H]2[B])C(OC)[C@@H]1C
InChIInChI=1S/C14H25B3O7PS/c1-7-9(5-19-3)22-13(15)12(7)24-25(18,26)21-6-10-11(20-4)8(2)14(17-16)23-10/h7-14H,5-6H2,1-4H3,(H,18,26)/p-1/t7?,8-,9+,10+,11?,12-,13+,14+,25?/m0/s1
InChIKeyXXFDZGWMCRVPOZ-JZMUJXLISA-M
MW399.82 g/mol
LogP-0.69
Rot. Bonds9

About CID 58193016

CID 58193016 (PubChem CID 58193016) has the molecular formula C14H24B3O7PS- and a molecular weight of 399.82 g/mol.

Molecular Properties

Compound NameCID 58193016
PubChem CID58193016
Molecular FormulaC14H24B3O7PS-
Molecular Weight399.82 g/mol
Exact Mass400.13
IUPAC Name—
SMILES[B][B][C@@H]1O[C@H](COP([O-])(=S)O[C@H]2C(C)[C@@H](COC)O[C@H]2[B])C(OC)[C@@H]1C
InChIInChI=1S/C14H25B3O7PS/c1-7-9(5-19-3)22-13(15)12(7)24-25(18,26)21-6-10-11(20-4)8(2)14(17-16)23-10/h7-14H,5-6H2,1-4H3,(H,18,26)/p-1/t7?,8-,9+,10+,11?,12-,13+,14+,25?/m0/s1
InChIKeyXXFDZGWMCRVPOZ-JZMUJXLISA-M
XLogP-0.69
TPSA78.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.82
LogP ≤ 5-0.69
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 58193016 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 88945224
CID 88945224
CID 159489647
CID 159489647
(3-methoxy-4,5-dimethyloxolan-2-yl)methoxy-[2-(methoxymethyl)-4,5-dimethyloxolan-3-yl]oxy-oxido-sulfanylidene-λ5-phosphane;3-[(3-methoxy-4,5-dimethyloxolan-2-yl)methoxy-methylphosphoryl]oxy-2-(methoxymethyl)-4,5-dimethyloxolane
CID 159327711
CID 59905781
CID 59905781
CID 158755697
CID 158755697
CID 20741832
CID 20741832
CID 59911974
CID 59911974
CID 59297477
CID 59297477
CID 164706434
CID 164706434
(2R,3R,4R,5S)-2-(methoxymethyl)-4-[[(3S,5S)-3-methoxy-5-methyloxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-methyloxolan-3-ol
CID 165043855
(2R,4S,5R)-2,3,4-trimethoxy-6-(methoxymethyl)-5-methyloxane
CID 176646378
CID 154006888
CID 154006888

Frequently Asked Questions

What is the IUPAC name of CID 58193016?
The IUPAC name of CID 58193016 (CID 58193016) is not available.
What is the SMILES notation for CID 58193016?
The canonical SMILES for CID 58193016 is [B][B][C@@H]1O[C@H](COP([O-])(=S)O[C@H]2C(C)[C@@H](COC)O[C@H]2[B])C(OC)[C@@H]1C.
What is the InChIKey of CID 58193016?
The InChIKey is XXFDZGWMCRVPOZ-JZMUJXLISA-M. The full InChI is InChI=1S/C14H25B3O7PS/c1-7-9(5-19-3)22-13(15)12(7)24-25(18,26)21-6-10-11(20-4)8(2)14(17-16)23-10/h7-14H,5-6H2,1-4H3,(H,18,26)/p-1/t7?,8-,9+,10+,11?,12-,13+,14+,25?/m0/s1.
What are the key properties of CID 58193016?
CID 58193016 has a molecular weight of 399.82 g/mol, XLogP of -0.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58193016 is sourced from PubChem (CID 58193016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).