CID 91447031

C24H40BO7S — CID 91447031

IUPAC—
SMILES[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)CC(=CC(=O)OC)[C@@H]1OC(=O)CCCCCCC
InChIInChI=1S/C24H40BO7S/c1-7-9-10-11-12-14-20(26)31-22-18(16-21(27)28-5)15-19(13-8-2)32-24(22,29-6)23(3,4)17-30-33-25/h8,16,19,22,25H,2,7,9-15,17H2,1,3-6H3/t19-,22+,24-/m1/s1/i25T
InChIKeyAPYOWHPFZVWGSB-MYIHXXKGSA-N
MW485.46 g/mol
LogP4.57
Rot. Bonds16

About CID 91447031

CID 91447031 (PubChem CID 91447031) has the molecular formula C24H40BO7S and a molecular weight of 485.46 g/mol.

Molecular Properties

Compound NameCID 91447031
PubChem CID91447031
Molecular FormulaC24H40BO7S
Molecular Weight485.46 g/mol
Exact Mass485.27
IUPAC Name—
SMILES[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)CC(=CC(=O)OC)[C@@H]1OC(=O)CCCCCCC
InChIInChI=1S/C24H40BO7S/c1-7-9-10-11-12-14-20(26)31-22-18(16-21(27)28-5)15-19(13-8-2)32-24(22,29-6)23(3,4)17-30-33-25/h8,16,19,22,25H,2,7,9-15,17H2,1,3-6H3/t19-,22+,24-/m1/s1/i25T
InChIKeyAPYOWHPFZVWGSB-MYIHXXKGSA-N
XLogP4.57
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 91447031?
The IUPAC name of CID 91447031 (CID 91447031) is not available.
What is the SMILES notation for CID 91447031?
The canonical SMILES for CID 91447031 is [3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)CC(=CC(=O)OC)[C@@H]1OC(=O)CCCCCCC.
What is the InChIKey of CID 91447031?
The InChIKey is APYOWHPFZVWGSB-MYIHXXKGSA-N. The full InChI is InChI=1S/C24H40BO7S/c1-7-9-10-11-12-14-20(26)31-22-18(16-21(27)28-5)15-19(13-8-2)32-24(22,29-6)23(3,4)17-30-33-25/h8,16,19,22,25H,2,7,9-15,17H2,1,3-6H3/t19-,22+,24-/m1/s1/i25T.
What are the key properties of CID 91447031?
CID 91447031 has a molecular weight of 485.46 g/mol, XLogP of 4.57, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91447031 is sourced from PubChem (CID 91447031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).