(5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C18H26O5 — CID 140718358

About (5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 140718358) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is (5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

• Compound Name: (5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• PubChem CID: 140718358
• Molecular Formula: C18H26O5
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.18
• IUPAC Name: (5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• SMILES: C#CCO[C@H]1O[C@@H]2OC3(C)CCC4[C@H](C)CCC([C@H]1C)[C@]42OO3
• InChI: InChI=1S/C18H26O5/c1-5-10-19-15-12(3)14-7-6-11(2)13-8-9-17(4)21-16(20-15)18(13,14)23-22-17/h1,11-16H,6-10H2,2-4H3/t11-,12-,13?,14?,15+,16-,17?,18-/m1/s1
• InChIKey: NVEPSTWUQUGTGZ-YTWJBKMQSA-N
• XLogP: 2.84
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.40
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 140718358) is (5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

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

The canonical SMILES for (5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C#CCO[C@H]1O[C@@H]2OC3(C)CCC4[C@H](C)CCC([C@H]1C)[C@]42OO3.

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

The InChIKey is NVEPSTWUQUGTGZ-YTWJBKMQSA-N. The full InChI is InChI=1S/C18H26O5/c1-5-10-19-15-12(3)14-7-6-11(2)13-8-9-17(4)21-16(20-15)18(13,14)23-22-17/h1,11-16H,6-10H2,2-4H3/t11-,12-,13?,14?,15+,16-,17?,18-/m1/s1.

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

(5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 322.40 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 140718358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).