CID 91361711

C16H24BO6S — CID 91361711

IUPAC—
SMILES[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)CC(=CC(=O)OC)C1=O
InChIInChI=1S/C16H24BO6S/c1-6-7-12-8-11(9-13(18)20-4)14(19)16(21-5,23-12)15(2,3)10-22-24-17/h6,9,12,17H,1,7-8,10H2,2-5H3/t12-,16-/m1/s1/i17T
InChIKeyZCIISAGMUQORID-FAXFRYBWSA-N
MW357.25 g/mol
LogP1.87
Rot. Bonds9

About CID 91361711

CID 91361711 (PubChem CID 91361711) has the molecular formula C16H24BO6S and a molecular weight of 357.25 g/mol.

Molecular Properties

Compound NameCID 91361711
PubChem CID91361711
Molecular FormulaC16H24BO6S
Molecular Weight357.25 g/mol
Exact Mass357.15
IUPAC Name—
SMILES[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)CC(=CC(=O)OC)C1=O
InChIInChI=1S/C16H24BO6S/c1-6-7-12-8-11(9-13(18)20-4)14(19)16(21-5,23-12)15(2,3)10-22-24-17/h6,9,12,17H,1,7-8,10H2,2-5H3/t12-,16-/m1/s1/i17T
InChIKeyZCIISAGMUQORID-FAXFRYBWSA-N
XLogP1.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze CID 91361711 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 91361711?
The IUPAC name of CID 91361711 (CID 91361711) is not available.
What is the SMILES notation for CID 91361711?
The canonical SMILES for CID 91361711 is [3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)CC(=CC(=O)OC)C1=O.
What is the InChIKey of CID 91361711?
The InChIKey is ZCIISAGMUQORID-FAXFRYBWSA-N. The full InChI is InChI=1S/C16H24BO6S/c1-6-7-12-8-11(9-13(18)20-4)14(19)16(21-5,23-12)15(2,3)10-22-24-17/h6,9,12,17H,1,7-8,10H2,2-5H3/t12-,16-/m1/s1/i17T.
What are the key properties of CID 91361711?
CID 91361711 has a molecular weight of 357.25 g/mol, XLogP of 1.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91361711 is sourced from PubChem (CID 91361711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).