CID 158872539

C15H17BO3 — CID 158872539

IUPAC—
SMILES[B][C@@H]1O[C@@]2(CC)CC(=O)[C@@H]1[C@@H]2OCc1ccccc1
InChIInChI=1S/C15H17BO3/c1-2-15-8-11(17)12(14(16)19-15)13(15)18-9-10-6-4-3-5-7-10/h3-7,12-14H,2,8-9H2,1H3/t12-,13+,14-,15+/m1/s1
InChIKeyRACOPWDTBASGPF-BARDWOONSA-N
MW256.11 g/mol
LogP1.83
Rot. Bonds4

About CID 158872539

CID 158872539 (PubChem CID 158872539) has the molecular formula C15H17BO3 and a molecular weight of 256.11 g/mol.

Molecular Properties

Compound NameCID 158872539
PubChem CID158872539
Molecular FormulaC15H17BO3
Molecular Weight256.11 g/mol
Exact Mass256.13
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(CC)CC(=O)[C@@H]1[C@@H]2OCc1ccccc1
InChIInChI=1S/C15H17BO3/c1-2-15-8-11(17)12(14(16)19-15)13(15)18-9-10-6-4-3-5-7-10/h3-7,12-14H,2,8-9H2,1H3/t12-,13+,14-,15+/m1/s1
InChIKeyRACOPWDTBASGPF-BARDWOONSA-N
XLogP1.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.11
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(3S,4S,5R)-5-ethyl-5-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol
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(3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol
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(1R,2S,5R)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
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(1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
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Frequently Asked Questions

What is the IUPAC name of CID 158872539?
The IUPAC name of CID 158872539 (CID 158872539) is not available.
What is the SMILES notation for CID 158872539?
The canonical SMILES for CID 158872539 is [B][C@@H]1O[C@@]2(CC)CC(=O)[C@@H]1[C@@H]2OCc1ccccc1.
What is the InChIKey of CID 158872539?
The InChIKey is RACOPWDTBASGPF-BARDWOONSA-N. The full InChI is InChI=1S/C15H17BO3/c1-2-15-8-11(17)12(14(16)19-15)13(15)18-9-10-6-4-3-5-7-10/h3-7,12-14H,2,8-9H2,1H3/t12-,13+,14-,15+/m1/s1.
What are the key properties of CID 158872539?
CID 158872539 has a molecular weight of 256.11 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158872539 is sourced from PubChem (CID 158872539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).