(2R)-2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid;4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid

C38H54O9 — CID 157269217

About (2R)-2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid;4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid

(2R)-2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid;4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid (PubChem CID 157269217) has the molecular formula C38H54O9 and a molecular weight of 654.84 g/mol. Its IUPAC name is (2R)-2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid;4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid;4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid
• PubChem CID: 157269217
• Molecular Formula: C38H54O9
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.38
• IUPAC Name: (2R)-2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid;4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid
• SMILES: CC1=CC2C(CC1)[C@H](C)CC[C@H]2[C@@H](C)C(=O)O.C[C@@H]1CCC2[C@@H](C)[C@@H](OCc3ccc(C(=O)O)cc3)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4
• InChI: InChI=1S/C23H30O7.C15H24O2/c1-13-4-9-18-14(2)20(26-12-15-5-7-16(8-6-15)19(24)25)27-21-23(18)17(13)10-11-22(3,28-21)29-30-23;1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h5-8,13-14,17-18,20-21H,4,9-12H2,1-3H3,(H,24,25);8,10-14H,4-7H2,1-3H3,(H,16,17)/t13-,14-,17?,18?,20+,21-,22+,23-;10-,11-,12?,13+,14?/m11/s1
• InChIKey: AYINKTACWFDNIC-PQEWGTOOSA-N
• XLogP: 7.84
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.84
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid;4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid?

The IUPAC name of (2R)-2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid;4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid (CID 157269217) is (2R)-2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid;4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid.

What is the SMILES notation for (2R)-2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid;4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid?

The canonical SMILES for (2R)-2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid;4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid is CC1=CC2C(CC1)[C@H](C)CC[C@H]2[C@@H](C)C(=O)O.C[C@@H]1CCC2[C@@H](C)[C@@H](OCc3ccc(C(=O)O)cc3)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4.

What is the InChIKey of (2R)-2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid;4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid?

The InChIKey is AYINKTACWFDNIC-PQEWGTOOSA-N. The full InChI is InChI=1S/C23H30O7.C15H24O2/c1-13-4-9-18-14(2)20(26-12-15-5-7-16(8-6-15)19(24)25)27-21-23(18)17(13)10-11-22(3,28-21)29-30-23;1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h5-8,13-14,17-18,20-21H,4,9-12H2,1-3H3,(H,24,25);8,10-14H,4-7H2,1-3H3,(H,16,17)/t13-,14-,17?,18?,20+,21-,22+,23-;10-,11-,12?,13+,14?/m11/s1.

What are the key properties of (2R)-2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid;4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid?

(2R)-2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid;4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid has a molecular weight of 654.84 g/mol, XLogP of 7.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid;4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 157269217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).