[(1S,4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate

C31H48O6 — CID 130253552

About [(1S,4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate

[(1S,4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate (PubChem CID 130253552) has the molecular formula C31H48O6 and a molecular weight of 516.72 g/mol. Its IUPAC name is [(1S,4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate.

Molecular Properties

• Compound Name: [(1S,4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
• PubChem CID: 130253552
• Molecular Formula: C31H48O6
• Molecular Weight: 516.72 g/mol
• Exact Mass: 516.35
• IUPAC Name: [(1S,4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)O[C@H]1C(C)=C[C@@]23CCC4C([C@H](C=C(CO)[C@@H](O)[C@]12O)C3=O)C4(C)C
• InChI: InChI=1S/C31H48O6/c1-5-6-7-8-9-10-11-12-13-14-24(33)37-28-20(2)18-30-16-15-23-25(29(23,3)4)22(27(30)35)17-21(19-32)26(34)31(28,30)36/h17-18,22-23,25-26,28,32,34,36H,5-16,19H2,1-4H3/t22-,23?,25?,26+,28-,30+,31-/m0/s1
• InChIKey: JFRJLKWYMIWVSA-WFTBHTSQSA-N
• XLogP: 5.04
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.72
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate?

The IUPAC name of [(1S,4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate (CID 130253552) is [(1S,4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate.

What is the SMILES notation for [(1S,4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate?

The canonical SMILES for [(1S,4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H]1C(C)=C[C@@]23CCC4C([C@H](C=C(CO)[C@@H](O)[C@]12O)C3=O)C4(C)C.

What is the InChIKey of [(1S,4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate?

The InChIKey is JFRJLKWYMIWVSA-WFTBHTSQSA-N. The full InChI is InChI=1S/C31H48O6/c1-5-6-7-8-9-10-11-12-13-14-24(33)37-28-20(2)18-30-16-15-23-25(29(23,3)4)22(27(30)35)17-21(19-32)26(34)31(28,30)36/h17-18,22-23,25-26,28,32,34,36H,5-16,19H2,1-4H3/t22-,23?,25?,26+,28-,30+,31-/m0/s1.

What are the key properties of [(1S,4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate?

[(1S,4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate has a molecular weight of 516.72 g/mol, XLogP of 5.04, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate is sourced from PubChem (CID 130253552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).