3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one

C19H22O4 — CID 22150481

IUPAC3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one
SMILESCC12CCC(O)C(C#CC(O)COc3ccccc3)C1CC2=O
InChIInChI=1S/C19H22O4/c1-19-10-9-17(21)15(16(19)11-18(19)22)8-7-13(20)12-23-14-5-3-2-4-6-14/h2-6,13,15-17,20-21H,9-12H2,1H3
InChIKeyRSXBQBDJWLAJIK-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.80
Rot. Bonds3

About 3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one

3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one (PubChem CID 22150481) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one
PubChem CID22150481
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one
SMILESCC12CCC(O)C(C#CC(O)COc3ccccc3)C1CC2=O
InChIInChI=1S/C19H22O4/c1-19-10-9-17(21)15(16(19)11-18(19)22)8-7-13(20)12-23-14-5-3-2-4-6-14/h2-6,13,15-17,20-21H,9-12H2,1H3
InChIKeyRSXBQBDJWLAJIK-UHFFFAOYSA-N
XLogP1.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one?
The IUPAC name of 3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one (CID 22150481) is 3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one.
What is the SMILES notation for 3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one?
The canonical SMILES for 3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one is CC12CCC(O)C(C#CC(O)COc3ccccc3)C1CC2=O.
What is the InChIKey of 3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one?
The InChIKey is RSXBQBDJWLAJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-19-10-9-17(21)15(16(19)11-18(19)22)8-7-13(20)12-23-14-5-3-2-4-6-14/h2-6,13,15-17,20-21H,9-12H2,1H3.
What are the key properties of 3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one?
3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one has a molecular weight of 314.38 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 22150481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).