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

C27H38O5 — CID 46207174

IUPAC[(2R,4'aS,6R,6'S,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-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)CCC=C(C)C)O3)O[C@H]2C=C1C
InChIInChI=1S/C27H38O5/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/h8,10,12,14-15,23-26,28H,7,9,11,13,16H2,1-6H3/b18-10+/t23-,24-,25-,26-,27+/m0/s1
InChIKeyXIJXRLZTRFNPMF-PYSVQBKXSA-N
MW442.60 g/mol
LogP5.33
Rot. Bonds6

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

[(2R,4'aS,6R,6'S,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate (PubChem CID 46207174) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is [(2R,4'aS,6R,6'S,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate.

Molecular Properties

Compound Name[(2R,4'aS,6R,6'S,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate
PubChem CID46207174
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Name[(2R,4'aS,6R,6'S,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-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)CCC=C(C)C)O3)O[C@H]2C=C1C
InChIInChI=1S/C27H38O5/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/h8,10,12,14-15,23-26,28H,7,9,11,13,16H2,1-6H3/b18-10+/t23-,24-,25-,26-,27+/m0/s1
InChIKeyXIJXRLZTRFNPMF-PYSVQBKXSA-N
XLogP5.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,4'aS,6R,6'S,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-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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Frequently Asked Questions

What is the IUPAC name of [(2R,4'aS,6R,6'S,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate?
The IUPAC name of [(2R,4'aS,6R,6'S,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate (CID 46207174) is [(2R,4'aS,6R,6'S,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-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 [(2R,4'aS,6R,6'S,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate?
The canonical SMILES for [(2R,4'aS,6R,6'S,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-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)CCC=C(C)C)O3)O[C@H]2C=C1C.
What is the InChIKey of [(2R,4'aS,6R,6'S,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate?
The InChIKey is XIJXRLZTRFNPMF-PYSVQBKXSA-N. The full InChI is InChI=1S/C27H38O5/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/h8,10,12,14-15,23-26,28H,7,9,11,13,16H2,1-6H3/b18-10+/t23-,24-,25-,26-,27+/m0/s1.
What are the key properties of [(2R,4'aS,6R,6'S,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate?
[(2R,4'aS,6R,6'S,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate has a molecular weight of 442.60 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4'aS,6R,6'S,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate is sourced from PubChem (CID 46207174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).