methyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate

C24H30O6 — CID 51136309

IUPACmethyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate
SMILESCCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C3(C)OC(C)(O)C(C(=O)OC)C3C2=CO1
InChIInChI=1S/C24H30O6/c1-7-14(2)10-15(3)8-9-17-11-16-12-19(25)23(4)20(18(16)13-29-17)21(22(26)28-6)24(5,27)30-23/h8-14,20-21,27H,7H2,1-6H3/b9-8+,15-10+
InChIKeyVYXBNIDRQOAAHX-RQADFKIXSA-N
MW414.50 g/mol
LogP3.74
Rot. Bonds5

About methyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate

methyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate (PubChem CID 51136309) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is methyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate
PubChem CID51136309
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Namemethyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate
SMILESCCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C3(C)OC(C)(O)C(C(=O)OC)C3C2=CO1
InChIInChI=1S/C24H30O6/c1-7-14(2)10-15(3)8-9-17-11-16-12-19(25)23(4)20(18(16)13-29-17)21(22(26)28-6)24(5,27)30-23/h8-14,20-21,27H,7H2,1-6H3/b9-8+,15-10+
InChIKeyVYXBNIDRQOAAHX-RQADFKIXSA-N
XLogP3.74
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate?
The IUPAC name of methyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate (CID 51136309) is methyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate.
What is the SMILES notation for methyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate?
The canonical SMILES for methyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate is CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C3(C)OC(C)(O)C(C(=O)OC)C3C2=CO1.
What is the InChIKey of methyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate?
The InChIKey is VYXBNIDRQOAAHX-RQADFKIXSA-N. The full InChI is InChI=1S/C24H30O6/c1-7-14(2)10-15(3)8-9-17-11-16-12-19(25)23(4)20(18(16)13-29-17)21(22(26)28-6)24(5,27)30-23/h8-14,20-21,27H,7H2,1-6H3/b9-8+,15-10+.
What are the key properties of methyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate?
methyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate is sourced from PubChem (CID 51136309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).