ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate

C19H30O7 — CID 140718365

About ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate

ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate (PubChem CID 140718365) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate
• PubChem CID: 140718365
• Molecular Formula: C19H30O7
• Molecular Weight: 370.44 g/mol
• Exact Mass: 370.20
• IUPAC Name: ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate
• SMILES: CCOC(=O)COC1O[C@@H]2OC3(C)CCC4[C@H](C)CCC([C@H]1C)[C@]42OO3
• InChI: InChI=1S/C19H30O7/c1-5-21-15(20)10-22-16-12(3)14-7-6-11(2)13-8-9-18(4)24-17(23-16)19(13,14)26-25-18/h11-14,16-17H,5-10H2,1-4H3/t11-,12-,13?,14?,16?,17-,18?,19-/m1/s1
• InChIKey: VADVVZYGPHZHGC-JUGISBRESA-N
• XLogP: 2.77
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.44
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate?

The IUPAC name of ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate (CID 140718365) is ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate.

What is the SMILES notation for ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate?

The canonical SMILES for ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate is CCOC(=O)COC1O[C@@H]2OC3(C)CCC4[C@H](C)CCC([C@H]1C)[C@]42OO3.

What is the InChIKey of ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate?

The InChIKey is VADVVZYGPHZHGC-JUGISBRESA-N. The full InChI is InChI=1S/C19H30O7/c1-5-21-15(20)10-22-16-12(3)14-7-6-11(2)13-8-9-18(4)24-17(23-16)19(13,14)26-25-18/h11-14,16-17H,5-10H2,1-4H3/t11-,12-,13?,14?,16?,17-,18?,19-/m1/s1.

What are the key properties of ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate?

ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate has a molecular weight of 370.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate is sourced from PubChem (CID 140718365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).