14-hydroxy-2-[(1R)-1-phenylethyl]imino-12-oxabicyclo[9.2.2]pentadeca-1(14),11(15)-dien-13-one

C22H27NO3 — CID 136806274

IUPAC14-hydroxy-2-[(1R)-1-phenylethyl]imino-12-oxabicyclo[9.2.2]pentadeca-1(14),11(15)-dien-13-one
SMILESC[C@@H](/N=C1\CCCCCCCCc2cc(O)c1c(=O)o2)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-16(17-11-7-6-8-12-17)23-19-14-10-5-3-2-4-9-13-18-15-20(24)21(19)22(25)26-18/h6-8,11-12,15-16,24H,2-5,9-10,13-14H2,1H3/b23-19+/t16-/m1/s1
InChIKeyJOQUNUSFMVNMDP-IHIJCHFRSA-N
MW353.46 g/mol
LogP5.18
Rot. Bonds2

About 14-hydroxy-2-[(1R)-1-phenylethyl]imino-12-oxabicyclo[9.2.2]pentadeca-1(14),11(15)-dien-13-one

14-hydroxy-2-[(1R)-1-phenylethyl]imino-12-oxabicyclo[9.2.2]pentadeca-1(14),11(15)-dien-13-one (PubChem CID 136806274) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 14-hydroxy-2-[(1R)-1-phenylethyl]imino-12-oxabicyclo[9.2.2]pentadeca-1(14),11(15)-dien-13-one.

Molecular Properties

Compound Name14-hydroxy-2-[(1R)-1-phenylethyl]imino-12-oxabicyclo[9.2.2]pentadeca-1(14),11(15)-dien-13-one
PubChem CID136806274
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name14-hydroxy-2-[(1R)-1-phenylethyl]imino-12-oxabicyclo[9.2.2]pentadeca-1(14),11(15)-dien-13-one
SMILESC[C@@H](/N=C1\CCCCCCCCc2cc(O)c1c(=O)o2)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-16(17-11-7-6-8-12-17)23-19-14-10-5-3-2-4-9-13-18-15-20(24)21(19)22(25)26-18/h6-8,11-12,15-16,24H,2-5,9-10,13-14H2,1H3/b23-19+/t16-/m1/s1
InChIKeyJOQUNUSFMVNMDP-IHIJCHFRSA-N
XLogP5.18
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-hydroxy-2-[(1R)-1-phenylethyl]imino-12-oxabicyclo[9.2.2]pentadeca-1(14),11(15)-dien-13-one?
The IUPAC name of 14-hydroxy-2-[(1R)-1-phenylethyl]imino-12-oxabicyclo[9.2.2]pentadeca-1(14),11(15)-dien-13-one (CID 136806274) is 14-hydroxy-2-[(1R)-1-phenylethyl]imino-12-oxabicyclo[9.2.2]pentadeca-1(14),11(15)-dien-13-one.
What is the SMILES notation for 14-hydroxy-2-[(1R)-1-phenylethyl]imino-12-oxabicyclo[9.2.2]pentadeca-1(14),11(15)-dien-13-one?
The canonical SMILES for 14-hydroxy-2-[(1R)-1-phenylethyl]imino-12-oxabicyclo[9.2.2]pentadeca-1(14),11(15)-dien-13-one is C[C@@H](/N=C1\CCCCCCCCc2cc(O)c1c(=O)o2)c1ccccc1.
What is the InChIKey of 14-hydroxy-2-[(1R)-1-phenylethyl]imino-12-oxabicyclo[9.2.2]pentadeca-1(14),11(15)-dien-13-one?
The InChIKey is JOQUNUSFMVNMDP-IHIJCHFRSA-N. The full InChI is InChI=1S/C22H27NO3/c1-16(17-11-7-6-8-12-17)23-19-14-10-5-3-2-4-9-13-18-15-20(24)21(19)22(25)26-18/h6-8,11-12,15-16,24H,2-5,9-10,13-14H2,1H3/b23-19+/t16-/m1/s1.
What are the key properties of 14-hydroxy-2-[(1R)-1-phenylethyl]imino-12-oxabicyclo[9.2.2]pentadeca-1(14),11(15)-dien-13-one?
14-hydroxy-2-[(1R)-1-phenylethyl]imino-12-oxabicyclo[9.2.2]pentadeca-1(14),11(15)-dien-13-one has a molecular weight of 353.46 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-hydroxy-2-[(1R)-1-phenylethyl]imino-12-oxabicyclo[9.2.2]pentadeca-1(14),11(15)-dien-13-one is sourced from PubChem (CID 136806274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).