CID 58666533

C11H20BO5S — CID 58666533

IUPAC—
SMILES[3H][B]SOC[C@]1(CC)O[C@@H](OC)C2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H20BO5S/c1-5-11(6-14-18-12)8-7(9(13-4)17-11)15-10(2,3)16-8/h7-9,12H,5-6H2,1-4H3/t7?,8-,9-,11+/m1/s1/i12T
InChIKeyFIAWFCNMBLHSOU-LAGGEFKQSA-N
MW277.16 g/mol
LogP1.14
Rot. Bonds6

About CID 58666533

CID 58666533 (PubChem CID 58666533) has the molecular formula C11H20BO5S and a molecular weight of 277.16 g/mol.

Molecular Properties

Compound NameCID 58666533
PubChem CID58666533
Molecular FormulaC11H20BO5S
Molecular Weight277.16 g/mol
Exact Mass277.12
IUPAC Name—
SMILES[3H][B]SOC[C@]1(CC)O[C@@H](OC)C2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H20BO5S/c1-5-11(6-14-18-12)8-7(9(13-4)17-11)15-10(2,3)16-8/h7-9,12H,5-6H2,1-4H3/t7?,8-,9-,11+/m1/s1/i12T
InChIKeyFIAWFCNMBLHSOU-LAGGEFKQSA-N
XLogP1.14
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58666533?
The IUPAC name of CID 58666533 (CID 58666533) is not available.
What is the SMILES notation for CID 58666533?
The canonical SMILES for CID 58666533 is [3H][B]SOC[C@]1(CC)O[C@@H](OC)C2OC(C)(C)O[C@H]21.
What is the InChIKey of CID 58666533?
The InChIKey is FIAWFCNMBLHSOU-LAGGEFKQSA-N. The full InChI is InChI=1S/C11H20BO5S/c1-5-11(6-14-18-12)8-7(9(13-4)17-11)15-10(2,3)16-8/h7-9,12H,5-6H2,1-4H3/t7?,8-,9-,11+/m1/s1/i12T.
What are the key properties of CID 58666533?
CID 58666533 has a molecular weight of 277.16 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58666533 is sourced from PubChem (CID 58666533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).