CID 174074217

C16H19BO4 — CID 174074217

IUPAC—
SMILES[B][C@@H]1O[C@@]2([C@@H](C)C(=O)OCc3ccccc3)CO[C@H]1C2C
InChIInChI=1S/C16H19BO4/c1-10-13-14(17)21-16(10,9-20-13)11(2)15(18)19-8-12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3/t10?,11-,13-,14+,16-/m0/s1
InChIKeyXGYFZWYMJIDONQ-SPRKGBNFSA-N
MW286.14 g/mol
LogP1.66
Rot. Bonds4

About CID 174074217

CID 174074217 (PubChem CID 174074217) has the molecular formula C16H19BO4 and a molecular weight of 286.14 g/mol.

Molecular Properties

Compound NameCID 174074217
PubChem CID174074217
Molecular FormulaC16H19BO4
Molecular Weight286.14 g/mol
Exact Mass286.14
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2([C@@H](C)C(=O)OCc3ccccc3)CO[C@H]1C2C
InChIInChI=1S/C16H19BO4/c1-10-13-14(17)21-16(10,9-20-13)11(2)15(18)19-8-12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3/t10?,11-,13-,14+,16-/m0/s1
InChIKeyXGYFZWYMJIDONQ-SPRKGBNFSA-N
XLogP1.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 51.66
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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CID 174074220
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CID 135317783
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Frequently Asked Questions

What is the IUPAC name of CID 174074217?
The IUPAC name of CID 174074217 (CID 174074217) is not available.
What is the SMILES notation for CID 174074217?
The canonical SMILES for CID 174074217 is [B][C@@H]1O[C@@]2([C@@H](C)C(=O)OCc3ccccc3)CO[C@H]1C2C.
What is the InChIKey of CID 174074217?
The InChIKey is XGYFZWYMJIDONQ-SPRKGBNFSA-N. The full InChI is InChI=1S/C16H19BO4/c1-10-13-14(17)21-16(10,9-20-13)11(2)15(18)19-8-12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3/t10?,11-,13-,14+,16-/m0/s1.
What are the key properties of CID 174074217?
CID 174074217 has a molecular weight of 286.14 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174074217 is sourced from PubChem (CID 174074217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).