13-hydroxy-2-[(1R)-1-phenylethyl]imino-11-oxabicyclo[8.2.2]tetradeca-1(13),10(14)-dien-12-one

C21H25NO3 — CID 136806273

IUPAC13-hydroxy-2-[(1R)-1-phenylethyl]imino-11-oxabicyclo[8.2.2]tetradeca-1(13),10(14)-dien-12-one
SMILESC[C@@H](/N=C1\CCCCCCCc2cc(O)c1c(=O)o2)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-15(16-10-6-5-7-11-16)22-18-13-9-4-2-3-8-12-17-14-19(23)20(18)21(24)25-17/h5-7,10-11,14-15,23H,2-4,8-9,12-13H2,1H3/b22-18+/t15-/m1/s1
InChIKeyRYSBXAJUSOHOED-JOJWKMGHSA-N
MW339.44 g/mol
LogP4.79
Rot. Bonds2

About 13-hydroxy-2-[(1R)-1-phenylethyl]imino-11-oxabicyclo[8.2.2]tetradeca-1(13),10(14)-dien-12-one

13-hydroxy-2-[(1R)-1-phenylethyl]imino-11-oxabicyclo[8.2.2]tetradeca-1(13),10(14)-dien-12-one (PubChem CID 136806273) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 13-hydroxy-2-[(1R)-1-phenylethyl]imino-11-oxabicyclo[8.2.2]tetradeca-1(13),10(14)-dien-12-one.

Molecular Properties

Compound Name13-hydroxy-2-[(1R)-1-phenylethyl]imino-11-oxabicyclo[8.2.2]tetradeca-1(13),10(14)-dien-12-one
PubChem CID136806273
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name13-hydroxy-2-[(1R)-1-phenylethyl]imino-11-oxabicyclo[8.2.2]tetradeca-1(13),10(14)-dien-12-one
SMILESC[C@@H](/N=C1\CCCCCCCc2cc(O)c1c(=O)o2)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-15(16-10-6-5-7-11-16)22-18-13-9-4-2-3-8-12-17-14-19(23)20(18)21(24)25-17/h5-7,10-11,14-15,23H,2-4,8-9,12-13H2,1H3/b22-18+/t15-/m1/s1
InChIKeyRYSBXAJUSOHOED-JOJWKMGHSA-N
XLogP4.79
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.79
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 13-hydroxy-2-[(1R)-1-phenylethyl]imino-11-oxabicyclo[8.2.2]tetradeca-1(13),10(14)-dien-12-one?
The IUPAC name of 13-hydroxy-2-[(1R)-1-phenylethyl]imino-11-oxabicyclo[8.2.2]tetradeca-1(13),10(14)-dien-12-one (CID 136806273) is 13-hydroxy-2-[(1R)-1-phenylethyl]imino-11-oxabicyclo[8.2.2]tetradeca-1(13),10(14)-dien-12-one.
What is the SMILES notation for 13-hydroxy-2-[(1R)-1-phenylethyl]imino-11-oxabicyclo[8.2.2]tetradeca-1(13),10(14)-dien-12-one?
The canonical SMILES for 13-hydroxy-2-[(1R)-1-phenylethyl]imino-11-oxabicyclo[8.2.2]tetradeca-1(13),10(14)-dien-12-one is C[C@@H](/N=C1\CCCCCCCc2cc(O)c1c(=O)o2)c1ccccc1.
What is the InChIKey of 13-hydroxy-2-[(1R)-1-phenylethyl]imino-11-oxabicyclo[8.2.2]tetradeca-1(13),10(14)-dien-12-one?
The InChIKey is RYSBXAJUSOHOED-JOJWKMGHSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15(16-10-6-5-7-11-16)22-18-13-9-4-2-3-8-12-17-14-19(23)20(18)21(24)25-17/h5-7,10-11,14-15,23H,2-4,8-9,12-13H2,1H3/b22-18+/t15-/m1/s1.
What are the key properties of 13-hydroxy-2-[(1R)-1-phenylethyl]imino-11-oxabicyclo[8.2.2]tetradeca-1(13),10(14)-dien-12-one?
13-hydroxy-2-[(1R)-1-phenylethyl]imino-11-oxabicyclo[8.2.2]tetradeca-1(13),10(14)-dien-12-one has a molecular weight of 339.44 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-2-[(1R)-1-phenylethyl]imino-11-oxabicyclo[8.2.2]tetradeca-1(13),10(14)-dien-12-one is sourced from PubChem (CID 136806273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).