CID 58932835

C16H24BO6S — CID 58932835

IUPAC—
SMILES[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)C/C(=C\C(=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/b11-9+/t12-,16-/m1/s1/i17T
InChIKeyZCIISAGMUQORID-VECGAGQNSA-N
MW357.25 g/mol
LogP1.87
Rot. Bonds9

About CID 58932835

CID 58932835 (PubChem CID 58932835) has the molecular formula C16H24BO6S and a molecular weight of 357.25 g/mol.

Molecular Properties

Compound NameCID 58932835
PubChem CID58932835
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)C/C(=C\C(=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/b11-9+/t12-,16-/m1/s1/i17T
InChIKeyZCIISAGMUQORID-VECGAGQNSA-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'}

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Frequently Asked Questions

What is the IUPAC name of CID 58932835?
The IUPAC name of CID 58932835 (CID 58932835) is not available.
What is the SMILES notation for CID 58932835?
The canonical SMILES for CID 58932835 is [3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)C/C(=C\C(=O)OC)C1=O.
What is the InChIKey of CID 58932835?
The InChIKey is ZCIISAGMUQORID-VECGAGQNSA-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/b11-9+/t12-,16-/m1/s1/i17T.
What are the key properties of CID 58932835?
CID 58932835 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 58932835 is sourced from PubChem (CID 58932835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).