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

C16H24O6 — CID 102573366

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

(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carboxylic acid (PubChem CID 102573366) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carboxylic acid
• PubChem CID: 102573366
• Molecular Formula: C16H24O6
• Molecular Weight: 312.36 g/mol
• Exact Mass: 312.16
• IUPAC Name: (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carboxylic acid
• SMILES: C[C@H]1[C@@H](C(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C16H24O6/c1-8-4-5-11-9(2)12(13(17)18)19-14-16(11)10(8)6-7-15(3,20-14)21-22-16/h8-12,14H,4-7H2,1-3H3,(H,17,18)/t8-,9-,10+,11+,12+,14-,15-,16-/m1/s1
• InChIKey: MFDDMRKXASHGJQ-RENAPAEUSA-N
• XLogP: 2.32
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.36
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
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,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carboxylic acid?

The IUPAC name of (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carboxylic acid (CID 102573366) is (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carboxylic acid.

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

The canonical SMILES for (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carboxylic acid is C[C@H]1[C@@H](C(=O)O)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,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carboxylic acid?

The InChIKey is MFDDMRKXASHGJQ-RENAPAEUSA-N. The full InChI is InChI=1S/C16H24O6/c1-8-4-5-11-9(2)12(13(17)18)19-14-16(11)10(8)6-7-15(3,20-14)21-22-16/h8-12,14H,4-7H2,1-3H3,(H,17,18)/t8-,9-,10+,11+,12+,14-,15-,16-/m1/s1.

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

(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carboxylic acid has a molecular weight of 312.36 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carboxylic acid is sourced from PubChem (CID 102573366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).