3-ethyl-4-hydroxy-6-[(2S,3R,4S,5E,7Z,10E)-3-hydroxy-4,8-dimethyltrideca-5,7,10,12-tetraen-2-yl]pyran-2-one

C22H30O4 — CID 156582797

IUPAC3-ethyl-4-hydroxy-6-[(2S,3R,4S,5E,7Z,10E)-3-hydroxy-4,8-dimethyltrideca-5,7,10,12-tetraen-2-yl]pyran-2-one
SMILESC=C/C=C/C/C(C)=C\C=C\[C@H](C)[C@@H](O)[C@H](C)c1cc(O)c(CC)c(=O)o1
InChIInChI=1S/C22H30O4/c1-6-8-9-11-15(3)12-10-13-16(4)21(24)17(5)20-14-19(23)18(7-2)22(25)26-20/h6,8-10,12-14,16-17,21,23-24H,1,7,11H2,2-5H3/b9-8+,13-10+,15-12-/t16-,17+,21+/m0/s1
InChIKeyOYGZQEYDCNZTEN-LYALJFTLSA-N
MW358.48 g/mol
LogP4.64
Rot. Bonds9

About 3-ethyl-4-hydroxy-6-[(2S,3R,4S,5E,7Z,10E)-3-hydroxy-4,8-dimethyltrideca-5,7,10,12-tetraen-2-yl]pyran-2-one

3-ethyl-4-hydroxy-6-[(2S,3R,4S,5E,7Z,10E)-3-hydroxy-4,8-dimethyltrideca-5,7,10,12-tetraen-2-yl]pyran-2-one (PubChem CID 156582797) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-ethyl-4-hydroxy-6-[(2S,3R,4S,5E,7Z,10E)-3-hydroxy-4,8-dimethyltrideca-5,7,10,12-tetraen-2-yl]pyran-2-one.

Molecular Properties

Compound Name3-ethyl-4-hydroxy-6-[(2S,3R,4S,5E,7Z,10E)-3-hydroxy-4,8-dimethyltrideca-5,7,10,12-tetraen-2-yl]pyran-2-one
PubChem CID156582797
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name3-ethyl-4-hydroxy-6-[(2S,3R,4S,5E,7Z,10E)-3-hydroxy-4,8-dimethyltrideca-5,7,10,12-tetraen-2-yl]pyran-2-one
SMILESC=C/C=C/C/C(C)=C\C=C\[C@H](C)[C@@H](O)[C@H](C)c1cc(O)c(CC)c(=O)o1
InChIInChI=1S/C22H30O4/c1-6-8-9-11-15(3)12-10-13-16(4)21(24)17(5)20-14-19(23)18(7-2)22(25)26-20/h6,8-10,12-14,16-17,21,23-24H,1,7,11H2,2-5H3/b9-8+,13-10+,15-12-/t16-,17+,21+/m0/s1
InChIKeyOYGZQEYDCNZTEN-LYALJFTLSA-N
XLogP4.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hydroxy-6-[(2S,3R,4S,5E,7Z,10E)-3-hydroxy-4,8-dimethyltrideca-5,7,10,12-tetraen-2-yl]pyran-2-one?
The IUPAC name of 3-ethyl-4-hydroxy-6-[(2S,3R,4S,5E,7Z,10E)-3-hydroxy-4,8-dimethyltrideca-5,7,10,12-tetraen-2-yl]pyran-2-one (CID 156582797) is 3-ethyl-4-hydroxy-6-[(2S,3R,4S,5E,7Z,10E)-3-hydroxy-4,8-dimethyltrideca-5,7,10,12-tetraen-2-yl]pyran-2-one.
What is the SMILES notation for 3-ethyl-4-hydroxy-6-[(2S,3R,4S,5E,7Z,10E)-3-hydroxy-4,8-dimethyltrideca-5,7,10,12-tetraen-2-yl]pyran-2-one?
The canonical SMILES for 3-ethyl-4-hydroxy-6-[(2S,3R,4S,5E,7Z,10E)-3-hydroxy-4,8-dimethyltrideca-5,7,10,12-tetraen-2-yl]pyran-2-one is C=C/C=C/C/C(C)=C\C=C\[C@H](C)[C@@H](O)[C@H](C)c1cc(O)c(CC)c(=O)o1.
What is the InChIKey of 3-ethyl-4-hydroxy-6-[(2S,3R,4S,5E,7Z,10E)-3-hydroxy-4,8-dimethyltrideca-5,7,10,12-tetraen-2-yl]pyran-2-one?
The InChIKey is OYGZQEYDCNZTEN-LYALJFTLSA-N. The full InChI is InChI=1S/C22H30O4/c1-6-8-9-11-15(3)12-10-13-16(4)21(24)17(5)20-14-19(23)18(7-2)22(25)26-20/h6,8-10,12-14,16-17,21,23-24H,1,7,11H2,2-5H3/b9-8+,13-10+,15-12-/t16-,17+,21+/m0/s1.
What are the key properties of 3-ethyl-4-hydroxy-6-[(2S,3R,4S,5E,7Z,10E)-3-hydroxy-4,8-dimethyltrideca-5,7,10,12-tetraen-2-yl]pyran-2-one?
3-ethyl-4-hydroxy-6-[(2S,3R,4S,5E,7Z,10E)-3-hydroxy-4,8-dimethyltrideca-5,7,10,12-tetraen-2-yl]pyran-2-one has a molecular weight of 358.48 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hydroxy-6-[(2S,3R,4S,5E,7Z,10E)-3-hydroxy-4,8-dimethyltrideca-5,7,10,12-tetraen-2-yl]pyran-2-one is sourced from PubChem (CID 156582797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).