(3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-6-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

C20H32O5 — CID 5282035

IUPAC(3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-6-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C
InChIInChI=1S/C20H32O5/c1-7-17-11(2)8-9-16(21)12(3)10-13(4)18(22)14(5)19(23)15(6)20(24)25-17/h8-9,11-15,17-18,22H,7,10H2,1-6H3/b9-8+/t11-,12-,13+,14-,15-,17-,18+/m1/s1
InChIKeyYFFOFFWSBYZSOI-HQWJGCFGSA-N
MW352.47 g/mol
LogP2.95
Rot. Bonds1

About (3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-6-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

(3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-6-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione (PubChem CID 5282035) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-6-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione.

Molecular Properties

Compound Name(3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-6-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
PubChem CID5282035
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-6-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C
InChIInChI=1S/C20H32O5/c1-7-17-11(2)8-9-16(21)12(3)10-13(4)18(22)14(5)19(23)15(6)20(24)25-17/h8-9,11-15,17-18,22H,7,10H2,1-6H3/b9-8+/t11-,12-,13+,14-,15-,17-,18+/m1/s1
InChIKeyYFFOFFWSBYZSOI-HQWJGCFGSA-N
XLogP2.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-6-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-6-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?
The IUPAC name of (3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-6-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione (CID 5282035) is (3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-6-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione.
What is the SMILES notation for (3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-6-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?
The canonical SMILES for (3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-6-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C.
What is the InChIKey of (3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-6-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?
The InChIKey is YFFOFFWSBYZSOI-HQWJGCFGSA-N. The full InChI is InChI=1S/C20H32O5/c1-7-17-11(2)8-9-16(21)12(3)10-13(4)18(22)14(5)19(23)15(6)20(24)25-17/h8-9,11-15,17-18,22H,7,10H2,1-6H3/b9-8+/t11-,12-,13+,14-,15-,17-,18+/m1/s1.
What are the key properties of (3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-6-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?
(3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-6-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione has a molecular weight of 352.47 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-6-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione is sourced from PubChem (CID 5282035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).