CID 159520022

C34H56B4O14 — CID 159520022

IUPAC—
SMILES[B]C1O[C@]2(COC)CO[C@@H]1[C@@H]2OC.[B][C@@H]1O[C@@]2(COC)CCC1[C@H]2OC.[B][C@@H]1O[C@@]2(COC)CCC1[C@H]2OC.[B][C@@H]1O[C@@]2(COC)COC1[C@H]2OC
InChIInChI=1S/2C9H15BO3.2C8H13BO4/c2*1-11-5-9-4-3-6(7(9)12-2)8(10)13-9;2*1-10-3-8-4-12-5(6(8)11-2)7(9)13-8/h2*6-8H,3-5H2,1-2H3;2*5-7H,3-4H2,1-2H3/t2*6?,7-,8-,9-;5?,6-,7-,8+;5-,6+,7?,8-/m1111/s1
InChIKeyLRSCYOXFINHUOT-WHZWZPJBSA-N
MW732.06 g/mol
LogP-0.74
Rot. Bonds12

About CID 159520022

CID 159520022 (PubChem CID 159520022) has the molecular formula C34H56B4O14 and a molecular weight of 732.06 g/mol.

Molecular Properties

Compound NameCID 159520022
PubChem CID159520022
Molecular FormulaC34H56B4O14
Molecular Weight732.06 g/mol
Exact Mass732.40
IUPAC Name—
SMILES[B]C1O[C@]2(COC)CO[C@@H]1[C@@H]2OC.[B][C@@H]1O[C@@]2(COC)CCC1[C@H]2OC.[B][C@@H]1O[C@@]2(COC)CCC1[C@H]2OC.[B][C@@H]1O[C@@]2(COC)COC1[C@H]2OC
InChIInChI=1S/2C9H15BO3.2C8H13BO4/c2*1-11-5-9-4-3-6(7(9)12-2)8(10)13-9;2*1-10-3-8-4-12-5(6(8)11-2)7(9)13-8/h2*6-8H,3-5H2,1-2H3;2*5-7H,3-4H2,1-2H3/t2*6?,7-,8-,9-;5?,6-,7-,8+;5-,6+,7?,8-/m1111/s1
InChIKeyLRSCYOXFINHUOT-WHZWZPJBSA-N
XLogP-0.74
TPSA129.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.06
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159520022?
The IUPAC name of CID 159520022 (CID 159520022) is not available.
What is the SMILES notation for CID 159520022?
The canonical SMILES for CID 159520022 is [B]C1O[C@]2(COC)CO[C@@H]1[C@@H]2OC.[B][C@@H]1O[C@@]2(COC)CCC1[C@H]2OC.[B][C@@H]1O[C@@]2(COC)CCC1[C@H]2OC.[B][C@@H]1O[C@@]2(COC)COC1[C@H]2OC.
What is the InChIKey of CID 159520022?
The InChIKey is LRSCYOXFINHUOT-WHZWZPJBSA-N. The full InChI is InChI=1S/2C9H15BO3.2C8H13BO4/c2*1-11-5-9-4-3-6(7(9)12-2)8(10)13-9;2*1-10-3-8-4-12-5(6(8)11-2)7(9)13-8/h2*6-8H,3-5H2,1-2H3;2*5-7H,3-4H2,1-2H3/t2*6?,7-,8-,9-;5?,6-,7-,8+;5-,6+,7?,8-/m1111/s1.
What are the key properties of CID 159520022?
CID 159520022 has a molecular weight of 732.06 g/mol, XLogP of -0.74, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159520022 is sourced from PubChem (CID 159520022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).