(3R,6R,7R,9Z,11E,14R)-14-ethyl-6-iodo-7,13-dimethoxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-9,11-diene-2,4-dione

C22H35IO5 — CID 89372236

About (3R,6R,7R,9Z,11E,14R)-14-ethyl-6-iodo-7,13-dimethoxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-9,11-diene-2,4-dione

(3R,6R,7R,9Z,11E,14R)-14-ethyl-6-iodo-7,13-dimethoxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-9,11-diene-2,4-dione (PubChem CID 89372236) has the molecular formula C22H35IO5 and a molecular weight of 506.42 g/mol. Its IUPAC name is (3R,6R,7R,9Z,11E,14R)-14-ethyl-6-iodo-7,13-dimethoxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-9,11-diene-2,4-dione.

Molecular Properties

• Compound Name: (3R,6R,7R,9Z,11E,14R)-14-ethyl-6-iodo-7,13-dimethoxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-9,11-diene-2,4-dione
• PubChem CID: 89372236
• Molecular Formula: C22H35IO5
• Molecular Weight: 506.42 g/mol
• Exact Mass: 506.15
• IUPAC Name: (3R,6R,7R,9Z,11E,14R)-14-ethyl-6-iodo-7,13-dimethoxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-9,11-diene-2,4-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](I)[C@](C)(OC)C/C(C)=C\C(C)=C\C1(C)OC
• InChI: InChI=1S/C22H35IO5/c1-9-19-22(6,27-8)13-15(3)10-14(2)12-21(5,26-7)18(23)11-17(24)16(4)20(25)28-19/h10,13,16,18-19H,9,11-12H2,1-8H3/b14-10-,15-13+/t16-,18-,19-,21-,22?/m1/s1
• InChIKey: OMUOXCIXQIGHMB-QYCYESRGSA-N
• XLogP: 4.81
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.42
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7R,9Z,11E,14R)-14-ethyl-6-iodo-7,13-dimethoxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-9,11-diene-2,4-dione?

The IUPAC name of (3R,6R,7R,9Z,11E,14R)-14-ethyl-6-iodo-7,13-dimethoxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-9,11-diene-2,4-dione (CID 89372236) is (3R,6R,7R,9Z,11E,14R)-14-ethyl-6-iodo-7,13-dimethoxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-9,11-diene-2,4-dione.

What is the SMILES notation for (3R,6R,7R,9Z,11E,14R)-14-ethyl-6-iodo-7,13-dimethoxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-9,11-diene-2,4-dione?

The canonical SMILES for (3R,6R,7R,9Z,11E,14R)-14-ethyl-6-iodo-7,13-dimethoxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-9,11-diene-2,4-dione is CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](I)[C@](C)(OC)C/C(C)=C\C(C)=C\C1(C)OC.

What is the InChIKey of (3R,6R,7R,9Z,11E,14R)-14-ethyl-6-iodo-7,13-dimethoxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-9,11-diene-2,4-dione?

The InChIKey is OMUOXCIXQIGHMB-QYCYESRGSA-N. The full InChI is InChI=1S/C22H35IO5/c1-9-19-22(6,27-8)13-15(3)10-14(2)12-21(5,26-7)18(23)11-17(24)16(4)20(25)28-19/h10,13,16,18-19H,9,11-12H2,1-8H3/b14-10-,15-13+/t16-,18-,19-,21-,22?/m1/s1.

What are the key properties of (3R,6R,7R,9Z,11E,14R)-14-ethyl-6-iodo-7,13-dimethoxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-9,11-diene-2,4-dione?

(3R,6R,7R,9Z,11E,14R)-14-ethyl-6-iodo-7,13-dimethoxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-9,11-diene-2,4-dione has a molecular weight of 506.42 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,7R,9Z,11E,14R)-14-ethyl-6-iodo-7,13-dimethoxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-9,11-diene-2,4-dione is sourced from PubChem (CID 89372236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).