[(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate

C27H36O5 — CID 46207173

IUPAC[(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate
SMILESCC(=O)OCC1=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/C27H36O5/c1-17(2)8-7-9-18(3)10-23-11-19(4)14-27(31-23)15-22(16-30-21(6)28)24-13-25(29)20(5)12-26(24)32-27/h8,10,12,14-15,23-24,26H,7,9,11,13,16H2,1-6H3/b18-10+/t23-,24-,26-,27+/m0/s1
InChIKeyGNGXWIVFTPSTEP-XUDIEJCRSA-N
MW440.58 g/mol
LogP5.53
Rot. Bonds6

About [(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate

[(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate (PubChem CID 46207173) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is [(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate
PubChem CID46207173
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name[(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate
SMILESCC(=O)OCC1=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/C27H36O5/c1-17(2)8-7-9-18(3)10-23-11-19(4)14-27(31-23)15-22(16-30-21(6)28)24-13-25(29)20(5)12-26(24)32-27/h8,10,12,14-15,23-24,26H,7,9,11,13,16H2,1-6H3/b18-10+/t23-,24-,26-,27+/m0/s1
InChIKeyGNGXWIVFTPSTEP-XUDIEJCRSA-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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate 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]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate?
The IUPAC name of [(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate (CID 46207173) is [(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate.
What is the SMILES notation for [(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate?
The canonical SMILES for [(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate is CC(=O)OCC1=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]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate?
The InChIKey is GNGXWIVFTPSTEP-XUDIEJCRSA-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(16-30-21(6)28)24-13-25(29)20(5)12-26(24)32-27/h8,10,12,14-15,23-24,26H,7,9,11,13,16H2,1-6H3/b18-10+/t23-,24-,26-,27+/m0/s1.
What are the key properties of [(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate?
[(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl 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 [(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate is sourced from PubChem (CID 46207173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).