16-hydroxy-2-[(1R)-1-phenylethyl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one

C24H31NO3 — CID 135465695

IUPAC16-hydroxy-2-[(1R)-1-phenylethyl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one
SMILESC[C@@H](/N=C1\CCCCCCCCCCc2cc(O)c1c(=O)o2)c1ccccc1
InChIInChI=1S/C24H31NO3/c1-18(19-13-9-8-10-14-19)25-21-16-12-7-5-3-2-4-6-11-15-20-17-22(26)23(21)24(27)28-20/h8-10,13-14,17-18,26H,2-7,11-12,15-16H2,1H3/b25-21+/t18-/m1/s1
InChIKeyHVAIIRQEZHCSJX-IQWWUADYSA-N
MW381.52 g/mol
LogP5.96
Rot. Bonds2

About 16-hydroxy-2-[(1R)-1-phenylethyl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one

16-hydroxy-2-[(1R)-1-phenylethyl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one (PubChem CID 135465695) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 16-hydroxy-2-[(1R)-1-phenylethyl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one.

Molecular Properties

Compound Name16-hydroxy-2-[(1R)-1-phenylethyl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one
PubChem CID135465695
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name16-hydroxy-2-[(1R)-1-phenylethyl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one
SMILESC[C@@H](/N=C1\CCCCCCCCCCc2cc(O)c1c(=O)o2)c1ccccc1
InChIInChI=1S/C24H31NO3/c1-18(19-13-9-8-10-14-19)25-21-16-12-7-5-3-2-4-6-11-15-20-17-22(26)23(21)24(27)28-20/h8-10,13-14,17-18,26H,2-7,11-12,15-16H2,1H3/b25-21+/t18-/m1/s1
InChIKeyHVAIIRQEZHCSJX-IQWWUADYSA-N
XLogP5.96
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.96
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 16-hydroxy-2-[(1R)-1-phenylethyl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one?
The IUPAC name of 16-hydroxy-2-[(1R)-1-phenylethyl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one (CID 135465695) is 16-hydroxy-2-[(1R)-1-phenylethyl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one.
What is the SMILES notation for 16-hydroxy-2-[(1R)-1-phenylethyl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one?
The canonical SMILES for 16-hydroxy-2-[(1R)-1-phenylethyl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one is C[C@@H](/N=C1\CCCCCCCCCCc2cc(O)c1c(=O)o2)c1ccccc1.
What is the InChIKey of 16-hydroxy-2-[(1R)-1-phenylethyl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one?
The InChIKey is HVAIIRQEZHCSJX-IQWWUADYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-18(19-13-9-8-10-14-19)25-21-16-12-7-5-3-2-4-6-11-15-20-17-22(26)23(21)24(27)28-20/h8-10,13-14,17-18,26H,2-7,11-12,15-16H2,1H3/b25-21+/t18-/m1/s1.
What are the key properties of 16-hydroxy-2-[(1R)-1-phenylethyl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one?
16-hydroxy-2-[(1R)-1-phenylethyl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one has a molecular weight of 381.52 g/mol, XLogP of 5.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-2-[(1R)-1-phenylethyl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one is sourced from PubChem (CID 135465695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).