(1R,2Z,4S,10Z,13R,16R)-16-hydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione

C23H28O4 — CID 6446550

IUPAC(1R,2Z,4S,10Z,13R,16R)-16-hydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione
SMILESO=C1CCC/C=C\C[C@H]2C(=O)C[C@@H](O)[C@@H]2/C=C\[C@H](CCc2ccccc2)O1
InChIInChI=1S/C23H28O4/c24-21-16-22(25)20-15-14-18(13-12-17-8-4-3-5-9-17)27-23(26)11-7-2-1-6-10-19(20)21/h1,3-6,8-9,14-15,18-20,22,25H,2,7,10-13,16H2/b6-1-,15-14-/t18-,19+,20+,22+/m0/s1
InChIKeyWWHYWVRAJPRWHZ-LQEZQQJMSA-N
MW368.47 g/mol
LogP3.78
Rot. Bonds3

About (1R,2Z,4S,10Z,13R,16R)-16-hydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione

(1R,2Z,4S,10Z,13R,16R)-16-hydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione (PubChem CID 6446550) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (1R,2Z,4S,10Z,13R,16R)-16-hydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione.

Molecular Properties

Compound Name(1R,2Z,4S,10Z,13R,16R)-16-hydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione
PubChem CID6446550
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(1R,2Z,4S,10Z,13R,16R)-16-hydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione
SMILESO=C1CCC/C=C\C[C@H]2C(=O)C[C@@H](O)[C@@H]2/C=C\[C@H](CCc2ccccc2)O1
InChIInChI=1S/C23H28O4/c24-21-16-22(25)20-15-14-18(13-12-17-8-4-3-5-9-17)27-23(26)11-7-2-1-6-10-19(20)21/h1,3-6,8-9,14-15,18-20,22,25H,2,7,10-13,16H2/b6-1-,15-14-/t18-,19+,20+,22+/m0/s1
InChIKeyWWHYWVRAJPRWHZ-LQEZQQJMSA-N
XLogP3.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2Z,4S,10Z,13R,16R)-16-hydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2Z,4S,10Z,13R,16R)-16-hydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione?
The IUPAC name of (1R,2Z,4S,10Z,13R,16R)-16-hydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione (CID 6446550) is (1R,2Z,4S,10Z,13R,16R)-16-hydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione.
What is the SMILES notation for (1R,2Z,4S,10Z,13R,16R)-16-hydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione?
The canonical SMILES for (1R,2Z,4S,10Z,13R,16R)-16-hydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione is O=C1CCC/C=C\C[C@H]2C(=O)C[C@@H](O)[C@@H]2/C=C\[C@H](CCc2ccccc2)O1.
What is the InChIKey of (1R,2Z,4S,10Z,13R,16R)-16-hydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione?
The InChIKey is WWHYWVRAJPRWHZ-LQEZQQJMSA-N. The full InChI is InChI=1S/C23H28O4/c24-21-16-22(25)20-15-14-18(13-12-17-8-4-3-5-9-17)27-23(26)11-7-2-1-6-10-19(20)21/h1,3-6,8-9,14-15,18-20,22,25H,2,7,10-13,16H2/b6-1-,15-14-/t18-,19+,20+,22+/m0/s1.
What are the key properties of (1R,2Z,4S,10Z,13R,16R)-16-hydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione?
(1R,2Z,4S,10Z,13R,16R)-16-hydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione has a molecular weight of 368.47 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2Z,4S,10Z,13R,16R)-16-hydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione is sourced from PubChem (CID 6446550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).