(3R)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione

C22H28O5 — CID 42609748

IUPAC(3R)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione
SMILESCC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)CCCCC/C=C/Cc2ccccc21
InChIInChI=1S/C22H28O5/c1-16(23)14-18(24)15-20(25)22-19-12-9-8-11-17(19)10-6-4-2-3-5-7-13-21(26)27-22/h4,6,8-9,11-12,18,22,24H,2-3,5,7,10,13-15H2,1H3/b6-4+/t18-,22-/m1/s1
InChIKeyWLMKUHSUSVRAIJ-MEXJDSSQSA-N
MW372.46 g/mol
LogP3.63
Rot. Bonds5

About (3R)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione

(3R)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione (PubChem CID 42609748) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione
PubChem CID42609748
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(3R)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione
SMILESCC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)CCCCC/C=C/Cc2ccccc21
InChIInChI=1S/C22H28O5/c1-16(23)14-18(24)15-20(25)22-19-12-9-8-11-17(19)10-6-4-2-3-5-7-13-21(26)27-22/h4,6,8-9,11-12,18,22,24H,2-3,5,7,10,13-15H2,1H3/b6-4+/t18-,22-/m1/s1
InChIKeyWLMKUHSUSVRAIJ-MEXJDSSQSA-N
XLogP3.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione?
The IUPAC name of (3R)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione (CID 42609748) is (3R)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione.
What is the SMILES notation for (3R)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione?
The canonical SMILES for (3R)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione is CC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)CCCCC/C=C/Cc2ccccc21.
What is the InChIKey of (3R)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione?
The InChIKey is WLMKUHSUSVRAIJ-MEXJDSSQSA-N. The full InChI is InChI=1S/C22H28O5/c1-16(23)14-18(24)15-20(25)22-19-12-9-8-11-17(19)10-6-4-2-3-5-7-13-21(26)27-22/h4,6,8-9,11-12,18,22,24H,2-3,5,7,10,13-15H2,1H3/b6-4+/t18-,22-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione?
(3R)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione has a molecular weight of 372.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione is sourced from PubChem (CID 42609748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).