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'}

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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).