CID 58932875

C16H26BO6S — CID 58932875

IUPAC—
SMILES[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)C/C(=C\C(=O)OC)[C@@H]1O
InChIInChI=1S/C16H26BO6S/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/h6,9,12,14,17,19H,1,7-8,10H2,2-5H3/b11-9+/t12-,14+,16-/m1/s1/i17T
InChIKeyZBOWFQDGXVZJNP-MGLTVHGLSA-N
MW359.27 g/mol
LogP1.66
Rot. Bonds9

About CID 58932875

CID 58932875 (PubChem CID 58932875) has the molecular formula C16H26BO6S and a molecular weight of 359.27 g/mol.

Molecular Properties

Compound NameCID 58932875
PubChem CID58932875
Molecular FormulaC16H26BO6S
Molecular Weight359.27 g/mol
Exact Mass359.16
IUPAC Name—
SMILES[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)C/C(=C\C(=O)OC)[C@@H]1O
InChIInChI=1S/C16H26BO6S/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/h6,9,12,14,17,19H,1,7-8,10H2,2-5H3/b11-9+/t12-,14+,16-/m1/s1/i17T
InChIKeyZBOWFQDGXVZJNP-MGLTVHGLSA-N
XLogP1.66
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
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 58932875?
The IUPAC name of CID 58932875 (CID 58932875) is not available.
What is the SMILES notation for CID 58932875?
The canonical SMILES for CID 58932875 is [3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)C/C(=C\C(=O)OC)[C@@H]1O.
What is the InChIKey of CID 58932875?
The InChIKey is ZBOWFQDGXVZJNP-MGLTVHGLSA-N. The full InChI is InChI=1S/C16H26BO6S/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/h6,9,12,14,17,19H,1,7-8,10H2,2-5H3/b11-9+/t12-,14+,16-/m1/s1/i17T.
What are the key properties of CID 58932875?
CID 58932875 has a molecular weight of 359.27 g/mol, XLogP of 1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58932875 is sourced from PubChem (CID 58932875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).