[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-methylpentanoate

C28H42O5 — CID 71716769

IUPAC[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]3[C@H](CC/C(C)=C/[C@@H]12)C3(C)C
InChIInChI=1S/C28H42O5/c1-9-10-17(3)26(31)32-24-19(5)15-28(33-20(6)29)23(24)13-16(2)11-12-21-22(27(21,7)8)14-18(4)25(28)30/h13-14,17,19,21-24H,9-12,15H2,1-8H3/b16-13+,18-14+/t17?,19-,21-,22+,23-,24-,28+/m0/s1
InChIKeyCMKLQGWTJMIJOD-OOFFGVCFSA-N
MW458.64 g/mol
LogP5.82
Rot. Bonds5

About [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-methylpentanoate

[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-methylpentanoate (PubChem CID 71716769) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-methylpentanoate.

Molecular Properties

Compound Name[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-methylpentanoate
PubChem CID71716769
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Name[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]3[C@H](CC/C(C)=C/[C@@H]12)C3(C)C
InChIInChI=1S/C28H42O5/c1-9-10-17(3)26(31)32-24-19(5)15-28(33-20(6)29)23(24)13-16(2)11-12-21-22(27(21,7)8)14-18(4)25(28)30/h13-14,17,19,21-24H,9-12,15H2,1-8H3/b16-13+,18-14+/t17?,19-,21-,22+,23-,24-,28+/m0/s1
InChIKeyCMKLQGWTJMIJOD-OOFFGVCFSA-N
XLogP5.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-methylpentanoate?
The IUPAC name of [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-methylpentanoate (CID 71716769) is [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-methylpentanoate.
What is the SMILES notation for [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-methylpentanoate?
The canonical SMILES for [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-methylpentanoate is CCCC(C)C(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]3[C@H](CC/C(C)=C/[C@@H]12)C3(C)C.
What is the InChIKey of [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-methylpentanoate?
The InChIKey is CMKLQGWTJMIJOD-OOFFGVCFSA-N. The full InChI is InChI=1S/C28H42O5/c1-9-10-17(3)26(31)32-24-19(5)15-28(33-20(6)29)23(24)13-16(2)11-12-21-22(27(21,7)8)14-18(4)25(28)30/h13-14,17,19,21-24H,9-12,15H2,1-8H3/b16-13+,18-14+/t17?,19-,21-,22+,23-,24-,28+/m0/s1.
What are the key properties of [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-methylpentanoate?
[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-methylpentanoate has a molecular weight of 458.64 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-methylpentanoate is sourced from PubChem (CID 71716769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).