CID 91487638

C13H22B2O4 — CID 91487638

IUPAC—
SMILES[B][C@@H]1O[C@H](COC)CC1CC[C@H]1O[C@@H]([B])C[C@H]1OC
InChIInChI=1S/C13H22B2O4/c1-16-7-9-5-8(13(15)18-9)3-4-10-11(17-2)6-12(14)19-10/h8-13H,3-7H2,1-2H3/t8?,9-,10+,11+,12+,13+/m0/s1
InChIKeyYVAIMKNATGIIIU-OPJDULIESA-N
MW263.94 g/mol
LogP0.61
Rot. Bonds6

About CID 91487638

CID 91487638 (PubChem CID 91487638) has the molecular formula C13H22B2O4 and a molecular weight of 263.94 g/mol.

Molecular Properties

Compound NameCID 91487638
PubChem CID91487638
Molecular FormulaC13H22B2O4
Molecular Weight263.94 g/mol
Exact Mass264.17
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC)CC1CC[C@H]1O[C@@H]([B])C[C@H]1OC
InChIInChI=1S/C13H22B2O4/c1-16-7-9-5-8(13(15)18-9)3-4-10-11(17-2)6-12(14)19-10/h8-13H,3-7H2,1-2H3/t8?,9-,10+,11+,12+,13+/m0/s1
InChIKeyYVAIMKNATGIIIU-OPJDULIESA-N
XLogP0.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.94
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 91487638?
The IUPAC name of CID 91487638 (CID 91487638) is not available.
What is the SMILES notation for CID 91487638?
The canonical SMILES for CID 91487638 is [B][C@@H]1O[C@H](COC)CC1CC[C@H]1O[C@@H]([B])C[C@H]1OC.
What is the InChIKey of CID 91487638?
The InChIKey is YVAIMKNATGIIIU-OPJDULIESA-N. The full InChI is InChI=1S/C13H22B2O4/c1-16-7-9-5-8(13(15)18-9)3-4-10-11(17-2)6-12(14)19-10/h8-13H,3-7H2,1-2H3/t8?,9-,10+,11+,12+,13+/m0/s1.
What are the key properties of CID 91487638?
CID 91487638 has a molecular weight of 263.94 g/mol, XLogP of 0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91487638 is sourced from PubChem (CID 91487638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).