CID 174069483

C17H21BO4 — CID 174069483

IUPAC—
SMILES[B][C@@H]1O[C@]2(CC(=O)OCc3ccccc3)C(C)[C@@H]1OC2(C)C
InChIInChI=1S/C17H21BO4/c1-11-14-15(18)22-17(11,16(2,3)21-14)9-13(19)20-10-12-7-5-4-6-8-12/h4-8,11,14-15H,9-10H2,1-3H3/t11?,14-,15+,17+/m0/s1
InChIKeyJSXLAPOTILGTTP-NKBVYPNQSA-N
MW300.16 g/mol
LogP2.20
Rot. Bonds4

About CID 174069483

CID 174069483 (PubChem CID 174069483) has the molecular formula C17H21BO4 and a molecular weight of 300.16 g/mol.

Molecular Properties

Compound NameCID 174069483
PubChem CID174069483
Molecular FormulaC17H21BO4
Molecular Weight300.16 g/mol
Exact Mass300.15
IUPAC Name—
SMILES[B][C@@H]1O[C@]2(CC(=O)OCc3ccccc3)C(C)[C@@H]1OC2(C)C
InChIInChI=1S/C17H21BO4/c1-11-14-15(18)22-17(11,16(2,3)21-14)9-13(19)20-10-12-7-5-4-6-8-12/h4-8,11,14-15H,9-10H2,1-3H3/t11?,14-,15+,17+/m0/s1
InChIKeyJSXLAPOTILGTTP-NKBVYPNQSA-N
XLogP2.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174069483?
The IUPAC name of CID 174069483 (CID 174069483) is not available.
What is the SMILES notation for CID 174069483?
The canonical SMILES for CID 174069483 is [B][C@@H]1O[C@]2(CC(=O)OCc3ccccc3)C(C)[C@@H]1OC2(C)C.
What is the InChIKey of CID 174069483?
The InChIKey is JSXLAPOTILGTTP-NKBVYPNQSA-N. The full InChI is InChI=1S/C17H21BO4/c1-11-14-15(18)22-17(11,16(2,3)21-14)9-13(19)20-10-12-7-5-4-6-8-12/h4-8,11,14-15H,9-10H2,1-3H3/t11?,14-,15+,17+/m0/s1.
What are the key properties of CID 174069483?
CID 174069483 has a molecular weight of 300.16 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174069483 is sourced from PubChem (CID 174069483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).