[(2S,4'aR,6S,6'R,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate

C27H38O7 — CID 71579368

IUPAC[(2S,4'aR,6S,6'R,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2C(CO)=C[C@]3(C=C(C)C[C@@H](/C=C(\C)C/C=C/C(C)(C)OO)O3)O[C@@H]2C=C1C
InChIInChI=1S/C27H38O7/c1-17(8-7-9-26(5,6)34-30)10-22-11-18(2)14-27(32-22)15-21(16-28)23-13-24(31-20(4)29)19(3)12-25(23)33-27/h7,9-10,12,14-15,22-25,28,30H,8,11,13,16H2,1-6H3/b9-7+,17-10+/t22-,23-,24-,25-,27+/m1/s1
InChIKeyYGBUJACBKXHYOB-OUUYZIRMSA-N
MW474.59 g/mol
LogP4.79
Rot. Bonds7

About [(2S,4'aR,6S,6'R,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate

[(2S,4'aR,6S,6'R,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate (PubChem CID 71579368) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is [(2S,4'aR,6S,6'R,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate.

Molecular Properties

Compound Name[(2S,4'aR,6S,6'R,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate
PubChem CID71579368
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Name[(2S,4'aR,6S,6'R,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2C(CO)=C[C@]3(C=C(C)C[C@@H](/C=C(\C)C/C=C/C(C)(C)OO)O3)O[C@@H]2C=C1C
InChIInChI=1S/C27H38O7/c1-17(8-7-9-26(5,6)34-30)10-22-11-18(2)14-27(32-22)15-21(16-28)23-13-24(31-20(4)29)19(3)12-25(23)33-27/h7,9-10,12,14-15,22-25,28,30H,8,11,13,16H2,1-6H3/b9-7+,17-10+/t22-,23-,24-,25-,27+/m1/s1
InChIKeyYGBUJACBKXHYOB-OUUYZIRMSA-N
XLogP4.79
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(2S,4'aR,6S,6'R,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate with MolForge

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Related Compounds

CID 44481241
CID 44481241
CID 46882736
CID 46882736
CID 71579369
CID 71579369
CID 44605827
CID 44605827
CID 168289219
CID 168289219
CID 163187119
CID 163187119
CID 44542223
CID 44542223
CID 44605999
CID 44605999
CID 71508783
CID 71508783
CID 172455989
CID 172455989
CID 172465665
CID 172465665
CID 163319752
CID 163319752

Frequently Asked Questions

What is the IUPAC name of [(2S,4'aR,6S,6'R,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate?
The IUPAC name of [(2S,4'aR,6S,6'R,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate (CID 71579368) is [(2S,4'aR,6S,6'R,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate.
What is the SMILES notation for [(2S,4'aR,6S,6'R,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate?
The canonical SMILES for [(2S,4'aR,6S,6'R,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate is CC(=O)O[C@@H]1C[C@@H]2C(CO)=C[C@]3(C=C(C)C[C@@H](/C=C(\C)C/C=C/C(C)(C)OO)O3)O[C@@H]2C=C1C.
What is the InChIKey of [(2S,4'aR,6S,6'R,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate?
The InChIKey is YGBUJACBKXHYOB-OUUYZIRMSA-N. The full InChI is InChI=1S/C27H38O7/c1-17(8-7-9-26(5,6)34-30)10-22-11-18(2)14-27(32-22)15-21(16-28)23-13-24(31-20(4)29)19(3)12-25(23)33-27/h7,9-10,12,14-15,22-25,28,30H,8,11,13,16H2,1-6H3/b9-7+,17-10+/t22-,23-,24-,25-,27+/m1/s1.
What are the key properties of [(2S,4'aR,6S,6'R,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate?
[(2S,4'aR,6S,6'R,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate has a molecular weight of 474.59 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4'aR,6S,6'R,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate is sourced from PubChem (CID 71579368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).