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

C26H36O4 — CID 46207198

IUPAC(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(methoxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
SMILESCOCC1=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/C26H36O4/c1-17(2)8-7-9-18(3)10-22-11-19(4)14-26(29-22)15-21(16-28-6)23-13-24(27)20(5)12-25(23)30-26/h8,10,12,14-15,22-23,25H,7,9,11,13,16H2,1-6H3/b18-10+/t22-,23-,25-,26+/m0/s1
InChIKeyLSNWSWXMCFFJEQ-AUFDHGDUSA-N
MW412.57 g/mol
LogP5.62
Rot. Bonds6

About (2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(methoxymethyl)-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'-(methoxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (PubChem CID 46207198) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is (2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(methoxymethyl)-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'-(methoxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
PubChem CID46207198
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(methoxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
SMILESCOCC1=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/C26H36O4/c1-17(2)8-7-9-18(3)10-22-11-19(4)14-26(29-22)15-21(16-28-6)23-13-24(27)20(5)12-25(23)30-26/h8,10,12,14-15,22-23,25H,7,9,11,13,16H2,1-6H3/b18-10+/t22-,23-,25-,26+/m0/s1
InChIKeyLSNWSWXMCFFJEQ-AUFDHGDUSA-N
XLogP5.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'-(methoxymethyl)-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'-(methoxymethyl)-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'-(methoxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (CID 46207198) is (2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(methoxymethyl)-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'-(methoxymethyl)-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'-(methoxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is COCC1=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'-(methoxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The InChIKey is LSNWSWXMCFFJEQ-AUFDHGDUSA-N. The full InChI is InChI=1S/C26H36O4/c1-17(2)8-7-9-18(3)10-22-11-19(4)14-26(29-22)15-21(16-28-6)23-13-24(27)20(5)12-25(23)30-26/h8,10,12,14-15,22-23,25H,7,9,11,13,16H2,1-6H3/b18-10+/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'-(methoxymethyl)-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'-(methoxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one has a molecular weight of 412.57 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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'-(methoxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is sourced from PubChem (CID 46207198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).