CID 158838449

C24H32B2O5 — CID 158838449

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2oc3cccc([B]OC(C)(C)C(C)(C)O)c3c2c1
InChIInChI=1S/C24H32B2O5/c1-21(2,27)23(5,6)30-25-15-12-13-18-16(14-15)20-17(10-9-11-19(20)29-18)26-31-24(7,8)22(3,4)28/h9-14,27-28H,1-8H3
InChIKeyIPVRYQBCCOMCSD-UHFFFAOYSA-N
MW422.14 g/mol
LogP3.21
Rot. Bonds8

About CID 158838449

CID 158838449 (PubChem CID 158838449) has the molecular formula C24H32B2O5 and a molecular weight of 422.14 g/mol.

Molecular Properties

Compound NameCID 158838449
PubChem CID158838449
Molecular FormulaC24H32B2O5
Molecular Weight422.14 g/mol
Exact Mass422.24
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2oc3cccc([B]OC(C)(C)C(C)(C)O)c3c2c1
InChIInChI=1S/C24H32B2O5/c1-21(2,27)23(5,6)30-25-15-12-13-18-16(14-15)20-17(10-9-11-19(20)29-18)26-31-24(7,8)22(3,4)28/h9-14,27-28H,1-8H3
InChIKeyIPVRYQBCCOMCSD-UHFFFAOYSA-N
XLogP3.21
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.14
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158838449?
The IUPAC name of CID 158838449 (CID 158838449) is not available.
What is the SMILES notation for CID 158838449?
The canonical SMILES for CID 158838449 is CC(C)(O)C(C)(C)O[B]c1ccc2oc3cccc([B]OC(C)(C)C(C)(C)O)c3c2c1.
What is the InChIKey of CID 158838449?
The InChIKey is IPVRYQBCCOMCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32B2O5/c1-21(2,27)23(5,6)30-25-15-12-13-18-16(14-15)20-17(10-9-11-19(20)29-18)26-31-24(7,8)22(3,4)28/h9-14,27-28H,1-8H3.
What are the key properties of CID 158838449?
CID 158838449 has a molecular weight of 422.14 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158838449 is sourced from PubChem (CID 158838449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).