(5E,7S,9R,11E,13R,14R)-14-ethyl-5,7,9,13-tetramethyl-3-methylidene-1-oxacyclotetradeca-5,11-diene-2,4,10-trione

C20H28O4 — CID 89059125

IUPAC(5E,7S,9R,11E,13R,14R)-14-ethyl-5,7,9,13-tetramethyl-3-methylidene-1-oxacyclotetradeca-5,11-diene-2,4,10-trione
SMILESC=C1C(=O)O[C@H](CC)[C@H](C)/C=C/C(=O)[C@H](C)C[C@H](C)/C=C(\C)C1=O
InChIInChI=1S/C20H28O4/c1-7-18-13(3)8-9-17(21)14(4)10-12(2)11-15(5)19(22)16(6)20(23)24-18/h8-9,11-14,18H,6-7,10H2,1-5H3/b9-8+,15-11+/t12-,13+,14+,18+/m0/s1
InChIKeyLLFTVLSVCZVKGJ-AZSAVZIESA-N
MW332.44 g/mol
LogP3.82
Rot. Bonds1

About (5E,7S,9R,11E,13R,14R)-14-ethyl-5,7,9,13-tetramethyl-3-methylidene-1-oxacyclotetradeca-5,11-diene-2,4,10-trione

(5E,7S,9R,11E,13R,14R)-14-ethyl-5,7,9,13-tetramethyl-3-methylidene-1-oxacyclotetradeca-5,11-diene-2,4,10-trione (PubChem CID 89059125) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (5E,7S,9R,11E,13R,14R)-14-ethyl-5,7,9,13-tetramethyl-3-methylidene-1-oxacyclotetradeca-5,11-diene-2,4,10-trione.

Molecular Properties

Compound Name(5E,7S,9R,11E,13R,14R)-14-ethyl-5,7,9,13-tetramethyl-3-methylidene-1-oxacyclotetradeca-5,11-diene-2,4,10-trione
PubChem CID89059125
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(5E,7S,9R,11E,13R,14R)-14-ethyl-5,7,9,13-tetramethyl-3-methylidene-1-oxacyclotetradeca-5,11-diene-2,4,10-trione
SMILESC=C1C(=O)O[C@H](CC)[C@H](C)/C=C/C(=O)[C@H](C)C[C@H](C)/C=C(\C)C1=O
InChIInChI=1S/C20H28O4/c1-7-18-13(3)8-9-17(21)14(4)10-12(2)11-15(5)19(22)16(6)20(23)24-18/h8-9,11-14,18H,6-7,10H2,1-5H3/b9-8+,15-11+/t12-,13+,14+,18+/m0/s1
InChIKeyLLFTVLSVCZVKGJ-AZSAVZIESA-N
XLogP3.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5E,7S,9R,11E,13R,14R)-14-ethyl-5,7,9,13-tetramethyl-3-methylidene-1-oxacyclotetradeca-5,11-diene-2,4,10-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E,7S,9R,11E,13R,14R)-14-ethyl-5,7,9,13-tetramethyl-3-methylidene-1-oxacyclotetradeca-5,11-diene-2,4,10-trione?
The IUPAC name of (5E,7S,9R,11E,13R,14R)-14-ethyl-5,7,9,13-tetramethyl-3-methylidene-1-oxacyclotetradeca-5,11-diene-2,4,10-trione (CID 89059125) is (5E,7S,9R,11E,13R,14R)-14-ethyl-5,7,9,13-tetramethyl-3-methylidene-1-oxacyclotetradeca-5,11-diene-2,4,10-trione.
What is the SMILES notation for (5E,7S,9R,11E,13R,14R)-14-ethyl-5,7,9,13-tetramethyl-3-methylidene-1-oxacyclotetradeca-5,11-diene-2,4,10-trione?
The canonical SMILES for (5E,7S,9R,11E,13R,14R)-14-ethyl-5,7,9,13-tetramethyl-3-methylidene-1-oxacyclotetradeca-5,11-diene-2,4,10-trione is C=C1C(=O)O[C@H](CC)[C@H](C)/C=C/C(=O)[C@H](C)C[C@H](C)/C=C(\C)C1=O.
What is the InChIKey of (5E,7S,9R,11E,13R,14R)-14-ethyl-5,7,9,13-tetramethyl-3-methylidene-1-oxacyclotetradeca-5,11-diene-2,4,10-trione?
The InChIKey is LLFTVLSVCZVKGJ-AZSAVZIESA-N. The full InChI is InChI=1S/C20H28O4/c1-7-18-13(3)8-9-17(21)14(4)10-12(2)11-15(5)19(22)16(6)20(23)24-18/h8-9,11-14,18H,6-7,10H2,1-5H3/b9-8+,15-11+/t12-,13+,14+,18+/m0/s1.
What are the key properties of (5E,7S,9R,11E,13R,14R)-14-ethyl-5,7,9,13-tetramethyl-3-methylidene-1-oxacyclotetradeca-5,11-diene-2,4,10-trione?
(5E,7S,9R,11E,13R,14R)-14-ethyl-5,7,9,13-tetramethyl-3-methylidene-1-oxacyclotetradeca-5,11-diene-2,4,10-trione has a molecular weight of 332.44 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7S,9R,11E,13R,14R)-14-ethyl-5,7,9,13-tetramethyl-3-methylidene-1-oxacyclotetradeca-5,11-diene-2,4,10-trione is sourced from PubChem (CID 89059125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).