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

C19H32O5 — CID 11724830

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

(1S,4S,5R,8S,9S,10R,12R,13R)-10-butoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 11724830) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is (1S,4S,5R,8S,9S,10R,12R,13R)-10-butoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

• Compound Name: (1S,4S,5R,8S,9S,10R,12R,13R)-10-butoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• PubChem CID: 11724830
• Molecular Formula: C19H32O5
• Molecular Weight: 340.46 g/mol
• Exact Mass: 340.22
• IUPAC Name: (1S,4S,5R,8S,9S,10R,12R,13R)-10-butoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• SMILES: CCCCO[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@@H]1C)[C@@]24OO3
• InChI: InChI=1S/C19H32O5/c1-5-6-11-20-16-13(3)15-8-7-12(2)14-9-10-18(4)22-17(21-16)19(14,15)24-23-18/h12-17H,5-11H2,1-4H3/t12-,13+,14+,15+,16-,17-,18+,19-/m1/s1
• InChIKey: PSZWWENCWGCVIL-KRYDYKSRSA-N
• XLogP: 4.01
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• 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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,4S,5R,8S,9S,10R,12R,13R)-10-butoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 11724830) is (1S,4S,5R,8S,9S,10R,12R,13R)-10-butoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

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

The canonical SMILES for (1S,4S,5R,8S,9S,10R,12R,13R)-10-butoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is CCCCO[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@@H]1C)[C@@]24OO3.

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

The InChIKey is PSZWWENCWGCVIL-KRYDYKSRSA-N. The full InChI is InChI=1S/C19H32O5/c1-5-6-11-20-16-13(3)15-8-7-12(2)14-9-10-18(4)22-17(21-16)19(14,15)24-23-18/h12-17H,5-11H2,1-4H3/t12-,13+,14+,15+,16-,17-,18+,19-/m1/s1.

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

(1S,4S,5R,8S,9S,10R,12R,13R)-10-butoxy-1,5,9-trimethyl-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, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,5R,8S,9S,10R,12R,13R)-10-butoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 11724830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).