[(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate

C30H42O6 — CID 125416286

IUPAC[(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate
SMILESCCC/C=C/C=C/C(=O)O[C@@H]1C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@@H](C)[C@H](O)[C@@H]3C=C1C)C2(C)C
InChIInChI=1S/C30H42O6/c1-8-9-10-11-12-13-26(32)35-25-16-23-22(29(23,6)7)15-19(3)28(34)30(36-21(5)31)17-20(4)27(33)24(30)14-18(25)2/h10-15,20,22-25,27,33H,8-9,16-17H2,1-7H3/b11-10+,13-12+,18-14?,19-15+/t20-,22-,23+,24+,25-,27+,30-/m1/s1
InChIKeyLVWCGFQTAFKQBI-IJHGWEKVSA-N
MW498.66 g/mol
LogP5.27
Rot. Bonds6

About [(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate

[(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate (PubChem CID 125416286) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is [(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate.

Molecular Properties

Compound Name[(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate
PubChem CID125416286
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name[(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate
SMILESCCC/C=C/C=C/C(=O)O[C@@H]1C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@@H](C)[C@H](O)[C@@H]3C=C1C)C2(C)C
InChIInChI=1S/C30H42O6/c1-8-9-10-11-12-13-26(32)35-25-16-23-22(29(23,6)7)15-19(3)28(34)30(36-21(5)31)17-20(4)27(33)24(30)14-18(25)2/h10-15,20,22-25,27,33H,8-9,16-17H2,1-7H3/b11-10+,13-12+,18-14?,19-15+/t20-,22-,23+,24+,25-,27+,30-/m1/s1
InChIKeyLVWCGFQTAFKQBI-IJHGWEKVSA-N
XLogP5.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate?
The IUPAC name of [(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate (CID 125416286) is [(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate.
What is the SMILES notation for [(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate?
The canonical SMILES for [(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate is CCC/C=C/C=C/C(=O)O[C@@H]1C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@@H](C)[C@H](O)[C@@H]3C=C1C)C2(C)C.
What is the InChIKey of [(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate?
The InChIKey is LVWCGFQTAFKQBI-IJHGWEKVSA-N. The full InChI is InChI=1S/C30H42O6/c1-8-9-10-11-12-13-26(32)35-25-16-23-22(29(23,6)7)15-19(3)28(34)30(36-21(5)31)17-20(4)27(33)24(30)14-18(25)2/h10-15,20,22-25,27,33H,8-9,16-17H2,1-7H3/b11-10+,13-12+,18-14?,19-15+/t20-,22-,23+,24+,25-,27+,30-/m1/s1.
What are the key properties of [(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate?
[(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate has a molecular weight of 498.66 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate is sourced from PubChem (CID 125416286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).