(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[(2-methylpropan-2-yl)oxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C19H32O5 — CID 177090836

About (4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[(2-methylpropan-2-yl)oxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[(2-methylpropan-2-yl)oxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 177090836) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is (4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[(2-methylpropan-2-yl)oxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

• Compound Name: (4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[(2-methylpropan-2-yl)oxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• PubChem CID: 177090836
• Molecular Formula: C19H32O5
• Molecular Weight: 340.46 g/mol
• Exact Mass: 340.22
• IUPAC Name: (4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[(2-methylpropan-2-yl)oxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• SMILES: C[C@H]1[C@H](OC(C)(C)C)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C19H32O5/c1-11-7-8-14-12(2)15(21-17(3,4)5)20-16-19(14)13(11)9-10-18(6,22-16)23-24-19/h11-16H,7-10H2,1-6H3/t11-,12-,13+,14+,15+,16-,18?,19-/m1/s1
• InChIKey: PIIQBEAIJBJGLJ-FWJJHBNZSA-N
• XLogP: 4.01
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.46
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[(2-methylpropan-2-yl)oxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The IUPAC name of (4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[(2-methylpropan-2-yl)oxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 177090836) is (4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[(2-methylpropan-2-yl)oxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

What is the SMILES notation for (4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[(2-methylpropan-2-yl)oxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The canonical SMILES for (4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[(2-methylpropan-2-yl)oxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@H]1[C@H](OC(C)(C)C)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.

What is the InChIKey of (4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[(2-methylpropan-2-yl)oxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The InChIKey is PIIQBEAIJBJGLJ-FWJJHBNZSA-N. The full InChI is InChI=1S/C19H32O5/c1-11-7-8-14-12(2)15(21-17(3,4)5)20-16-19(14)13(11)9-10-18(6,22-16)23-24-19/h11-16H,7-10H2,1-6H3/t11-,12-,13+,14+,15+,16-,18?,19-/m1/s1.

What are the key properties of (4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[(2-methylpropan-2-yl)oxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[(2-methylpropan-2-yl)oxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 340.46 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[(2-methylpropan-2-yl)oxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 177090836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).