(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

C23H30O4 — CID 71763648

IUPAC(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESO=C1/C=C/[C@@H](O)[C@@H]2C[C@@H](O)C[C@H]2/C=C/CCC[C@H](CCc2ccccc2)O1
InChIInChI=1S/C23H30O4/c24-19-15-18-9-5-2-6-10-20(12-11-17-7-3-1-4-8-17)27-23(26)14-13-22(25)21(18)16-19/h1,3-5,7-9,13-14,18-22,24-25H,2,6,10-12,15-16H2/b9-5+,14-13+/t18-,19+,20-,21-,22-/m1/s1
InChIKeyCSSYWQYQCALYND-SAADUKRKSA-N
MW370.49 g/mol
LogP3.58
Rot. Bonds3

About (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (PubChem CID 71763648) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.

Molecular Properties

Compound Name(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
PubChem CID71763648
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESO=C1/C=C/[C@@H](O)[C@@H]2C[C@@H](O)C[C@H]2/C=C/CCC[C@H](CCc2ccccc2)O1
InChIInChI=1S/C23H30O4/c24-19-15-18-9-5-2-6-10-20(12-11-17-7-3-1-4-8-17)27-23(26)14-13-22(25)21(18)16-19/h1,3-5,7-9,13-14,18-22,24-25H,2,6,10-12,15-16H2/b9-5+,14-13+/t18-,19+,20-,21-,22-/m1/s1
InChIKeyCSSYWQYQCALYND-SAADUKRKSA-N
XLogP3.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The IUPAC name of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (CID 71763648) is (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.
What is the SMILES notation for (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The canonical SMILES for (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is O=C1/C=C/[C@@H](O)[C@@H]2C[C@@H](O)C[C@H]2/C=C/CCC[C@H](CCc2ccccc2)O1.
What is the InChIKey of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The InChIKey is CSSYWQYQCALYND-SAADUKRKSA-N. The full InChI is InChI=1S/C23H30O4/c24-19-15-18-9-5-2-6-10-20(12-11-17-7-3-1-4-8-17)27-23(26)14-13-22(25)21(18)16-19/h1,3-5,7-9,13-14,18-22,24-25H,2,6,10-12,15-16H2/b9-5+,14-13+/t18-,19+,20-,21-,22-/m1/s1.
What are the key properties of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one has a molecular weight of 370.49 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is sourced from PubChem (CID 71763648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).