[(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 ethenyl carbonate

C28H36O6 — CID 46207199

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 ethenyl carbonate
SMILESC=COC(=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/C28H36O6/c1-7-31-27(30)32-17-22-16-28(34-26-13-21(6)25(29)14-24(22)26)15-20(5)12-23(33-28)11-19(4)10-8-9-18(2)3/h7,9,11,13,15-16,23-24,26H,1,8,10,12,14,17H2,2-6H3/b19-11+/t23-,24-,26-,28+/m0/s1
InChIKeyPYBJIGJCPWEUSM-LBIIGGTLSA-N
MW468.59 g/mol
LogP6.27
Rot. Bonds7

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 ethenyl carbonate

[(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 ethenyl carbonate (PubChem CID 46207199) has the molecular formula C28H36O6 and a molecular weight of 468.59 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 ethenyl carbonate.

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 ethenyl carbonate
PubChem CID46207199
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
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 ethenyl carbonate
SMILESC=COC(=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/C28H36O6/c1-7-31-27(30)32-17-22-16-28(34-26-13-21(6)25(29)14-24(22)26)15-20(5)12-23(33-28)11-19(4)10-8-9-18(2)3/h7,9,11,13,15-16,23-24,26H,1,8,10,12,14,17H2,2-6H3/b19-11+/t23-,24-,26-,28+/m0/s1
InChIKeyPYBJIGJCPWEUSM-LBIIGGTLSA-N
XLogP6.27
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 ethenyl carbonate 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 ethenyl carbonate?
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 ethenyl carbonate (CID 46207199) 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 ethenyl carbonate.
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 ethenyl carbonate?
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 ethenyl carbonate is C=COC(=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 ethenyl carbonate?
The InChIKey is PYBJIGJCPWEUSM-LBIIGGTLSA-N. The full InChI is InChI=1S/C28H36O6/c1-7-31-27(30)32-17-22-16-28(34-26-13-21(6)25(29)14-24(22)26)15-20(5)12-23(33-28)11-19(4)10-8-9-18(2)3/h7,9,11,13,15-16,23-24,26H,1,8,10,12,14,17H2,2-6H3/b19-11+/t23-,24-,26-,28+/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 ethenyl carbonate?
[(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 ethenyl carbonate has a molecular weight of 468.59 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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 ethenyl carbonate is sourced from PubChem (CID 46207199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).