CID 59062208

C24H37BO3PS — CID 59062208

IUPAC—
SMILES[2H]P([B][3H])SOCC1CC([C@@H]2C(COC)[C@@H]3C=C[C@H]2C3)CC1[C@H]1C(COC)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C24H37BO3PS/c1-26-12-21-14-3-5-16(7-14)23(21)18-9-19(11-28-30-29-25)20(10-18)24-17-6-4-15(8-17)22(24)13-27-2/h3-6,14-25,29H,7-13H2,1-2H3/t14-,15+,16+,17-,18?,19?,20?,21?,22?,23-,24+,29?/m1/s1/i25T,29D
InChIKeyYVLIOWVIGFVPNW-OOPPZBJLSA-N
MW450.42 g/mol
LogP4.87
Rot. Bonds11

About CID 59062208

CID 59062208 (PubChem CID 59062208) has the molecular formula C24H37BO3PS and a molecular weight of 450.42 g/mol.

Molecular Properties

Compound NameCID 59062208
PubChem CID59062208
Molecular FormulaC24H37BO3PS
Molecular Weight450.42 g/mol
Exact Mass450.24
IUPAC Name—
SMILES[2H]P([B][3H])SOCC1CC([C@@H]2C(COC)[C@@H]3C=C[C@H]2C3)CC1[C@H]1C(COC)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C24H37BO3PS/c1-26-12-21-14-3-5-16(7-14)23(21)18-9-19(11-28-30-29-25)20(10-18)24-17-6-4-15(8-17)22(24)13-27-2/h3-6,14-25,29H,7-13H2,1-2H3/t14-,15+,16+,17-,18?,19?,20?,21?,22?,23-,24+,29?/m1/s1/i25T,29D
InChIKeyYVLIOWVIGFVPNW-OOPPZBJLSA-N
XLogP4.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 59062208?
The IUPAC name of CID 59062208 (CID 59062208) is not available.
What is the SMILES notation for CID 59062208?
The canonical SMILES for CID 59062208 is [2H]P([B][3H])SOCC1CC([C@@H]2C(COC)[C@@H]3C=C[C@H]2C3)CC1[C@H]1C(COC)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of CID 59062208?
The InChIKey is YVLIOWVIGFVPNW-OOPPZBJLSA-N. The full InChI is InChI=1S/C24H37BO3PS/c1-26-12-21-14-3-5-16(7-14)23(21)18-9-19(11-28-30-29-25)20(10-18)24-17-6-4-15(8-17)22(24)13-27-2/h3-6,14-25,29H,7-13H2,1-2H3/t14-,15+,16+,17-,18?,19?,20?,21?,22?,23-,24+,29?/m1/s1/i25T,29D.
What are the key properties of CID 59062208?
CID 59062208 has a molecular weight of 450.42 g/mol, XLogP of 4.87, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59062208 is sourced from PubChem (CID 59062208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).