(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-ethyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one

C26H36O3 — CID 58425844

IUPAC(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-ethyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
SMILESCCC1=C[C@@]2(C=C(C)C[C@H](/C=C(\C)CCC=C(C)C)O2)O[C@H]2C=C(C)C(=O)C[C@@H]12
InChIInChI=1S/C26H36O3/c1-7-21-16-26(29-25-13-20(6)24(27)14-23(21)25)15-19(5)12-22(28-26)11-18(4)10-8-9-17(2)3/h9,11,13,15-16,22-23,25H,7-8,10,12,14H2,1-6H3/b18-11+/t22-,23-,25-,26+/m0/s1
InChIKeyRKCYDEUBZDFQFE-ABRIBKINSA-N
MW396.57 g/mol
LogP6.38
Rot. Bonds5

About (2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-ethyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one

(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-ethyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (PubChem CID 58425844) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is (2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-ethyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one.

Molecular Properties

Compound Name(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-ethyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
PubChem CID58425844
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-ethyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
SMILESCCC1=C[C@@]2(C=C(C)C[C@H](/C=C(\C)CCC=C(C)C)O2)O[C@H]2C=C(C)C(=O)C[C@@H]12
InChIInChI=1S/C26H36O3/c1-7-21-16-26(29-25-13-20(6)24(27)14-23(21)25)15-19(5)12-22(28-26)11-18(4)10-8-9-17(2)3/h9,11,13,15-16,22-23,25H,7-8,10,12,14H2,1-6H3/b18-11+/t22-,23-,25-,26+/m0/s1
InChIKeyRKCYDEUBZDFQFE-ABRIBKINSA-N
XLogP6.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-ethyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-ethyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The IUPAC name of (2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-ethyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (CID 58425844) is (2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-ethyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one.
What is the SMILES notation for (2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-ethyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The canonical SMILES for (2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-ethyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is CCC1=C[C@@]2(C=C(C)C[C@H](/C=C(\C)CCC=C(C)C)O2)O[C@H]2C=C(C)C(=O)C[C@@H]12.
What is the InChIKey of (2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-ethyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The InChIKey is RKCYDEUBZDFQFE-ABRIBKINSA-N. The full InChI is InChI=1S/C26H36O3/c1-7-21-16-26(29-25-13-20(6)24(27)14-23(21)25)15-19(5)12-22(28-26)11-18(4)10-8-9-17(2)3/h9,11,13,15-16,22-23,25H,7-8,10,12,14H2,1-6H3/b18-11+/t22-,23-,25-,26+/m0/s1.
What are the key properties of (2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-ethyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-ethyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one has a molecular weight of 396.57 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-ethyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is sourced from PubChem (CID 58425844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).