CID 158102996

C17H24B2O9 — CID 158102996

IUPAC—
SMILES[B][C@@H]1OC2[C@H](C)CO[C@@H]2[C@H]1OC(C)=O.[B][C@@H]1OC2[C@H](O)CO[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C9H13BO4.C8H11BO5/c1-4-3-12-7-6(4)14-9(10)8(7)13-5(2)11;1-3(10)13-7-6-5(14-8(7)9)4(11)2-12-6/h4,6-9H,3H2,1-2H3;4-8,11H,2H2,1H3/t4-,6?,7+,8-,9-;4-,5?,6+,7-,8-/m11/s1
InChIKeyBLGBDKMYMISRRB-IONHQIRLSA-N
MW393.99 g/mol
LogP-1.58
Rot. Bonds2

About CID 158102996

CID 158102996 (PubChem CID 158102996) has the molecular formula C17H24B2O9 and a molecular weight of 393.99 g/mol.

Molecular Properties

Compound NameCID 158102996
PubChem CID158102996
Molecular FormulaC17H24B2O9
Molecular Weight393.99 g/mol
Exact Mass394.16
IUPAC Name—
SMILES[B][C@@H]1OC2[C@H](C)CO[C@@H]2[C@H]1OC(C)=O.[B][C@@H]1OC2[C@H](O)CO[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C9H13BO4.C8H11BO5/c1-4-3-12-7-6(4)14-9(10)8(7)13-5(2)11;1-3(10)13-7-6-5(14-8(7)9)4(11)2-12-6/h4,6-9H,3H2,1-2H3;4-8,11H,2H2,1H3/t4-,6?,7+,8-,9-;4-,5?,6+,7-,8-/m11/s1
InChIKeyBLGBDKMYMISRRB-IONHQIRLSA-N
XLogP-1.58
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.99
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 158102996?
The IUPAC name of CID 158102996 (CID 158102996) is not available.
What is the SMILES notation for CID 158102996?
The canonical SMILES for CID 158102996 is [B][C@@H]1OC2[C@H](C)CO[C@@H]2[C@H]1OC(C)=O.[B][C@@H]1OC2[C@H](O)CO[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of CID 158102996?
The InChIKey is BLGBDKMYMISRRB-IONHQIRLSA-N. The full InChI is InChI=1S/C9H13BO4.C8H11BO5/c1-4-3-12-7-6(4)14-9(10)8(7)13-5(2)11;1-3(10)13-7-6-5(14-8(7)9)4(11)2-12-6/h4,6-9H,3H2,1-2H3;4-8,11H,2H2,1H3/t4-,6?,7+,8-,9-;4-,5?,6+,7-,8-/m11/s1.
What are the key properties of CID 158102996?
CID 158102996 has a molecular weight of 393.99 g/mol, XLogP of -1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158102996 is sourced from PubChem (CID 158102996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).