CID 59063484

C16H29B2O7PS — CID 59063484

IUPAC—
SMILES[B][C@H]1C[C@@H](OC(C)C)[C@@H](COP(O)(=S)O[C@@H]2C[C@H]([B])O[C@@H]2COC(C)C)O1
InChIInChI=1S/C16H29B2O7PS/c1-9(2)20-7-13-12(6-16(18)23-13)25-26(19,27)21-8-14-11(22-10(3)4)5-15(17)24-14/h9-16H,5-8H2,1-4H3,(H,19,27)/t11-,12-,13-,14-,15-,16-,26?/m1/s1
InChIKeyKFDUSNMPMTWWBV-LXLULWPESA-N
MW418.07 g/mol
LogP1.39
Rot. Bonds10

About CID 59063484

CID 59063484 (PubChem CID 59063484) has the molecular formula C16H29B2O7PS and a molecular weight of 418.07 g/mol.

Molecular Properties

Compound NameCID 59063484
PubChem CID59063484
Molecular FormulaC16H29B2O7PS
Molecular Weight418.07 g/mol
Exact Mass418.16
IUPAC Name—
SMILES[B][C@H]1C[C@@H](OC(C)C)[C@@H](COP(O)(=S)O[C@@H]2C[C@H]([B])O[C@@H]2COC(C)C)O1
InChIInChI=1S/C16H29B2O7PS/c1-9(2)20-7-13-12(6-16(18)23-13)25-26(19,27)21-8-14-11(22-10(3)4)5-15(17)24-14/h9-16H,5-8H2,1-4H3,(H,19,27)/t11-,12-,13-,14-,15-,16-,26?/m1/s1
InChIKeyKFDUSNMPMTWWBV-LXLULWPESA-N
XLogP1.39
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.07
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 59063484?
The IUPAC name of CID 59063484 (CID 59063484) is not available.
What is the SMILES notation for CID 59063484?
The canonical SMILES for CID 59063484 is [B][C@H]1C[C@@H](OC(C)C)[C@@H](COP(O)(=S)O[C@@H]2C[C@H]([B])O[C@@H]2COC(C)C)O1.
What is the InChIKey of CID 59063484?
The InChIKey is KFDUSNMPMTWWBV-LXLULWPESA-N. The full InChI is InChI=1S/C16H29B2O7PS/c1-9(2)20-7-13-12(6-16(18)23-13)25-26(19,27)21-8-14-11(22-10(3)4)5-15(17)24-14/h9-16H,5-8H2,1-4H3,(H,19,27)/t11-,12-,13-,14-,15-,16-,26?/m1/s1.
What are the key properties of CID 59063484?
CID 59063484 has a molecular weight of 418.07 g/mol, XLogP of 1.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59063484 is sourced from PubChem (CID 59063484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).