(3E,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-6-hydroxy-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

C21H32O5 — CID 14106901

IUPAC(3E,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-6-hydroxy-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
SMILESCC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1CO
InChIInChI=1S/C21H32O5/c1-5-19-17(13-22)8-6-7-9-18(23)15(3)12-16(4)21(25)14(2)10-11-20(24)26-19/h6-11,14-17,19,21-22,25H,5,12-13H2,1-4H3/b8-6+,9-7+,11-10+/t14-,15+,16-,17+,19+,21+/m0/s1
InChIKeyHUAKBQRUWMYNSD-SETFNFKCSA-N
MW364.48 g/mol
LogP2.83
Rot. Bonds2

About (3E,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-6-hydroxy-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

(3E,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-6-hydroxy-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (PubChem CID 14106901) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (3E,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-6-hydroxy-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione.

Molecular Properties

Compound Name(3E,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-6-hydroxy-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
PubChem CID14106901
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(3E,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-6-hydroxy-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
SMILESCC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1CO
InChIInChI=1S/C21H32O5/c1-5-19-17(13-22)8-6-7-9-18(23)15(3)12-16(4)21(25)14(2)10-11-20(24)26-19/h6-11,14-17,19,21-22,25H,5,12-13H2,1-4H3/b8-6+,9-7+,11-10+/t14-,15+,16-,17+,19+,21+/m0/s1
InChIKeyHUAKBQRUWMYNSD-SETFNFKCSA-N
XLogP2.83
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3E,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-6-hydroxy-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-6-hydroxy-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?
The IUPAC name of (3E,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-6-hydroxy-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (CID 14106901) is (3E,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-6-hydroxy-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione.
What is the SMILES notation for (3E,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-6-hydroxy-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?
The canonical SMILES for (3E,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-6-hydroxy-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione is CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1CO.
What is the InChIKey of (3E,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-6-hydroxy-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?
The InChIKey is HUAKBQRUWMYNSD-SETFNFKCSA-N. The full InChI is InChI=1S/C21H32O5/c1-5-19-17(13-22)8-6-7-9-18(23)15(3)12-16(4)21(25)14(2)10-11-20(24)26-19/h6-11,14-17,19,21-22,25H,5,12-13H2,1-4H3/b8-6+,9-7+,11-10+/t14-,15+,16-,17+,19+,21+/m0/s1.
What are the key properties of (3E,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-6-hydroxy-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?
(3E,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-6-hydroxy-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione has a molecular weight of 364.48 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-6-hydroxy-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione is sourced from PubChem (CID 14106901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).