(3R,5Z,7S,9R,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-5-ene-2,4,10-trione

C20H32O4 — CID 132576882

IUPAC(3R,5Z,7S,9R,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-5-ene-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)/C(C)=C\[C@@H](C)C[C@@H](C)C(=O)CC[C@H]1C
InChIInChI=1S/C20H32O4/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/h11-14,16,18H,7-10H2,1-6H3/b15-11-/t12-,13+,14+,16+,18+/m0/s1
InChIKeyODJJRJLSIKJGKE-MGZGIMLLSA-N
MW336.47 g/mol
LogP4.12
Rot. Bonds1

About (3R,5Z,7S,9R,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-5-ene-2,4,10-trione

(3R,5Z,7S,9R,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-5-ene-2,4,10-trione (PubChem CID 132576882) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (3R,5Z,7S,9R,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-5-ene-2,4,10-trione.

Molecular Properties

Compound Name(3R,5Z,7S,9R,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-5-ene-2,4,10-trione
PubChem CID132576882
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(3R,5Z,7S,9R,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-5-ene-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)/C(C)=C\[C@@H](C)C[C@@H](C)C(=O)CC[C@H]1C
InChIInChI=1S/C20H32O4/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/h11-14,16,18H,7-10H2,1-6H3/b15-11-/t12-,13+,14+,16+,18+/m0/s1
InChIKeyODJJRJLSIKJGKE-MGZGIMLLSA-N
XLogP4.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5Z,7S,9R,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-5-ene-2,4,10-trione?
The IUPAC name of (3R,5Z,7S,9R,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-5-ene-2,4,10-trione (CID 132576882) is (3R,5Z,7S,9R,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-5-ene-2,4,10-trione.
What is the SMILES notation for (3R,5Z,7S,9R,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-5-ene-2,4,10-trione?
The canonical SMILES for (3R,5Z,7S,9R,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-5-ene-2,4,10-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)/C(C)=C\[C@@H](C)C[C@@H](C)C(=O)CC[C@H]1C.
What is the InChIKey of (3R,5Z,7S,9R,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-5-ene-2,4,10-trione?
The InChIKey is ODJJRJLSIKJGKE-MGZGIMLLSA-N. The full InChI is InChI=1S/C20H32O4/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/h11-14,16,18H,7-10H2,1-6H3/b15-11-/t12-,13+,14+,16+,18+/m0/s1.
What are the key properties of (3R,5Z,7S,9R,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-5-ene-2,4,10-trione?
(3R,5Z,7S,9R,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-5-ene-2,4,10-trione has a molecular weight of 336.47 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5Z,7S,9R,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-5-ene-2,4,10-trione is sourced from PubChem (CID 132576882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).