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

C27H36O5 — CID 71578200

IUPAC[(2S,4'aR,6S,6'S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-formyl-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(C=O)=C[C@]3(C=C(C)C[C@@H](/C=C(\C)CCC=C(C)C)O3)O[C@@H]2C=C1C
InChIInChI=1S/C27H36O5/c1-17(2)8-7-9-18(3)10-23-11-19(4)14-27(31-23)15-22(16-28)24-13-25(30-21(6)29)20(5)12-26(24)32-27/h8,10,12,14-16,23-26H,7,9,11,13H2,1-6H3/b18-10+/t23-,24-,25+,26-,27+/m1/s1
InChIKeyJSCKLKJMTSHYBU-KHBSJFOZSA-N
MW440.58 g/mol
LogP5.53
Rot. Bonds6

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

[(2S,4'aR,6S,6'S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-formyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate (PubChem CID 71578200) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is [(2S,4'aR,6S,6'S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-formyl-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'S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-formyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate
PubChem CID71578200
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name[(2S,4'aR,6S,6'S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-formyl-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(C=O)=C[C@]3(C=C(C)C[C@@H](/C=C(\C)CCC=C(C)C)O3)O[C@@H]2C=C1C
InChIInChI=1S/C27H36O5/c1-17(2)8-7-9-18(3)10-23-11-19(4)14-27(31-23)15-22(16-28)24-13-25(30-21(6)29)20(5)12-26(24)32-27/h8,10,12,14-16,23-26H,7,9,11,13H2,1-6H3/b18-10+/t23-,24-,25+,26-,27+/m1/s1
InChIKeyJSCKLKJMTSHYBU-KHBSJFOZSA-N
XLogP5.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,4'aR,6S,6'S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-formyl-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 71579370
CID 71579370
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CID 71578199
CID 71578199
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CID 172460278
CID 172460278
CID 134974364
CID 134974364
CID 46207173
CID 46207173
CID 46207176
CID 46207176
CID 46207198
CID 46207198
CID 46207199
CID 46207199
CID 58425844
CID 58425844
CID 60076475
CID 60076475

Frequently Asked Questions

What is the IUPAC name of [(2S,4'aR,6S,6'S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-formyl-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'S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-formyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate (CID 71578200) is [(2S,4'aR,6S,6'S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-formyl-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'S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-formyl-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'S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-formyl-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(C=O)=C[C@]3(C=C(C)C[C@@H](/C=C(\C)CCC=C(C)C)O3)O[C@@H]2C=C1C.
What is the InChIKey of [(2S,4'aR,6S,6'S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-formyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate?
The InChIKey is JSCKLKJMTSHYBU-KHBSJFOZSA-N. The full InChI is InChI=1S/C27H36O5/c1-17(2)8-7-9-18(3)10-23-11-19(4)14-27(31-23)15-22(16-28)24-13-25(30-21(6)29)20(5)12-26(24)32-27/h8,10,12,14-16,23-26H,7,9,11,13H2,1-6H3/b18-10+/t23-,24-,25+,26-,27+/m1/s1.
What are the key properties of [(2S,4'aR,6S,6'S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-formyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate?
[(2S,4'aR,6S,6'S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-formyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate has a molecular weight of 440.58 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4'aR,6S,6'S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-formyl-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate is sourced from PubChem (CID 71578200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).