CID 59991582

C16H28B2O8P- — CID 59991582

IUPAC—
SMILES[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)([O-])OC2C[C@H]([B])O[C@@H]2COC(C)C)O1
InChIInChI=1S/C16H29B2O8P/c1-9(2)21-7-13-12(6-16(18)24-13)26-27(19,20)22-8-14-11(23-10(3)4)5-15(17)25-14/h9-16H,5-8H2,1-4H3,(H,19,20)/p-1/t11?,12?,13-,14-,15-,16-/m1/s1
InChIKeyLYBZOWUFTXSTFB-XJIVYGFWSA-M
MW400.99 g/mol
LogP0.64
Rot. Bonds10

About CID 59991582

CID 59991582 (PubChem CID 59991582) has the molecular formula C16H28B2O8P- and a molecular weight of 400.99 g/mol.

Molecular Properties

Compound NameCID 59991582
PubChem CID59991582
Molecular FormulaC16H28B2O8P-
Molecular Weight400.99 g/mol
Exact Mass401.17
IUPAC Name—
SMILES[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)([O-])OC2C[C@H]([B])O[C@@H]2COC(C)C)O1
InChIInChI=1S/C16H29B2O8P/c1-9(2)21-7-13-12(6-16(18)24-13)26-27(19,20)22-8-14-11(23-10(3)4)5-15(17)25-14/h9-16H,5-8H2,1-4H3,(H,19,20)/p-1/t11?,12?,13-,14-,15-,16-/m1/s1
InChIKeyLYBZOWUFTXSTFB-XJIVYGFWSA-M
XLogP0.64
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.99
LogP ≤ 50.64
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 59991582?
The IUPAC name of CID 59991582 (CID 59991582) is not available.
What is the SMILES notation for CID 59991582?
The canonical SMILES for CID 59991582 is [B][C@H]1CC(OC(C)C)[C@@H](COP(=O)([O-])OC2C[C@H]([B])O[C@@H]2COC(C)C)O1.
What is the InChIKey of CID 59991582?
The InChIKey is LYBZOWUFTXSTFB-XJIVYGFWSA-M. The full InChI is InChI=1S/C16H29B2O8P/c1-9(2)21-7-13-12(6-16(18)24-13)26-27(19,20)22-8-14-11(23-10(3)4)5-15(17)25-14/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 59991582?
CID 59991582 has a molecular weight of 400.99 g/mol, XLogP of 0.64, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59991582 is sourced from PubChem (CID 59991582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).