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

C25H30O5 — CID 100995246

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

(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-naphthalen-1-yloxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 100995246) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-naphthalen-1-yloxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

• Compound Name: (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-naphthalen-1-yloxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• PubChem CID: 100995246
• Molecular Formula: C25H30O5
• Molecular Weight: 410.51 g/mol
• Exact Mass: 410.21
• IUPAC Name: (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-naphthalen-1-yloxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• SMILES: C[C@H]1[C@H](Oc2cccc3ccccc23)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C25H30O5/c1-15-11-12-20-16(2)22(26-21-10-6-8-17-7-4-5-9-18(17)21)27-23-25(20)19(15)13-14-24(3,28-23)29-30-25/h4-10,15-16,19-20,22-23H,11-14H2,1-3H3/t15-,16-,19+,20+,22-,23-,24-,25-/m1/s1
• InChIKey: NJOGFTKYXGZKLP-XGUTYOIGSA-N
• XLogP: 5.43
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.51
LogP ≤ 5	5.43
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 (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-naphthalen-1-yloxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The IUPAC name of (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-naphthalen-1-yloxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 100995246) is (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-naphthalen-1-yloxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

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

The canonical SMILES for (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-naphthalen-1-yloxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@H]1[C@H](Oc2cccc3ccccc23)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.

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

The InChIKey is NJOGFTKYXGZKLP-XGUTYOIGSA-N. The full InChI is InChI=1S/C25H30O5/c1-15-11-12-20-16(2)22(26-21-10-6-8-17-7-4-5-9-18(17)21)27-23-25(20)19(15)13-14-24(3,28-23)29-30-25/h4-10,15-16,19-20,22-23H,11-14H2,1-3H3/t15-,16-,19+,20+,22-,23-,24-,25-/m1/s1.

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

(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-naphthalen-1-yloxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 410.51 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-naphthalen-1-yloxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 100995246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).