[(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] butanoate

C26H38O5 — CID 71719802

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] butanoate
SMILESCCCC(=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/C26H38O5/c1-8-9-22(28)30-23-17(4)14-26(31-18(5)27)21(23)12-15(2)10-11-19-20(25(19,6)7)13-16(3)24(26)29/h12-13,17,19-21,23H,8-11,14H2,1-7H3/b15-12+,16-13+/t17-,19-,20+,21-,23-,26+/m0/s1
InChIKeyNUKGHEPOCXWWSS-ZWUUENLNSA-N
MW430.59 g/mol
LogP5.18
Rot. Bonds4

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] butanoate

[(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] butanoate (PubChem CID 71719802) has the molecular formula C26H38O5 and a molecular weight of 430.59 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] butanoate.

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] butanoate
PubChem CID71719802
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
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] butanoate
SMILESCCCC(=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/C26H38O5/c1-8-9-22(28)30-23-17(4)14-26(31-18(5)27)21(23)12-15(2)10-11-19-20(25(19,6)7)13-16(3)24(26)29/h12-13,17,19-21,23H,8-11,14H2,1-7H3/b15-12+,16-13+/t17-,19-,20+,21-,23-,26+/m0/s1
InChIKeyNUKGHEPOCXWWSS-ZWUUENLNSA-N
XLogP5.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.18
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] butanoate 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] butanoate?
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] butanoate (CID 71719802) 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] butanoate.
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] butanoate?
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] butanoate is CCCC(=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] butanoate?
The InChIKey is NUKGHEPOCXWWSS-ZWUUENLNSA-N. The full InChI is InChI=1S/C26H38O5/c1-8-9-22(28)30-23-17(4)14-26(31-18(5)27)21(23)12-15(2)10-11-19-20(25(19,6)7)13-16(3)24(26)29/h12-13,17,19-21,23H,8-11,14H2,1-7H3/b15-12+,16-13+/t17-,19-,20+,21-,23-,26+/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] butanoate?
[(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] butanoate has a molecular weight of 430.59 g/mol, XLogP of 5.18, 4 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] butanoate is sourced from PubChem (CID 71719802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).