(2R,4R)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-ethenyl-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one

C25H30O3 — CID 14104246

IUPAC(2R,4R)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-ethenyl-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one
SMILESC=C[C@@]1(C)C[C@H](/C=C(\C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21
InChIInChI=1S/C25H30O3/c1-7-25(6)15-19(14-17(4)11-8-10-16(2)3)27-23-21-18(5)12-9-13-20(21)28-24(26)22(23)25/h7,9-10,12-14,19H,1,8,11,15H2,2-6H3/b17-14+/t19-,25-/m0/s1
InChIKeyCZZAJXDYJLEVJF-VQDZCXJYSA-N
MW378.51 g/mol
LogP6.39
Rot. Bonds5

About (2R,4R)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-ethenyl-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one

(2R,4R)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-ethenyl-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one (PubChem CID 14104246) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is (2R,4R)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-ethenyl-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one.

Molecular Properties

Compound Name(2R,4R)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-ethenyl-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one
PubChem CID14104246
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name(2R,4R)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-ethenyl-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one
SMILESC=C[C@@]1(C)C[C@H](/C=C(\C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21
InChIInChI=1S/C25H30O3/c1-7-25(6)15-19(14-17(4)11-8-10-16(2)3)27-23-21-18(5)12-9-13-20(21)28-24(26)22(23)25/h7,9-10,12-14,19H,1,8,11,15H2,2-6H3/b17-14+/t19-,25-/m0/s1
InChIKeyCZZAJXDYJLEVJF-VQDZCXJYSA-N
XLogP6.39
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-ethenyl-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one?
The IUPAC name of (2R,4R)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-ethenyl-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one (CID 14104246) is (2R,4R)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-ethenyl-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one.
What is the SMILES notation for (2R,4R)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-ethenyl-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one?
The canonical SMILES for (2R,4R)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-ethenyl-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one is C=C[C@@]1(C)C[C@H](/C=C(\C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21.
What is the InChIKey of (2R,4R)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-ethenyl-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one?
The InChIKey is CZZAJXDYJLEVJF-VQDZCXJYSA-N. The full InChI is InChI=1S/C25H30O3/c1-7-25(6)15-19(14-17(4)11-8-10-16(2)3)27-23-21-18(5)12-9-13-20(21)28-24(26)22(23)25/h7,9-10,12-14,19H,1,8,11,15H2,2-6H3/b17-14+/t19-,25-/m0/s1.
What are the key properties of (2R,4R)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-ethenyl-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one?
(2R,4R)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-ethenyl-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one has a molecular weight of 378.51 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-ethenyl-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one is sourced from PubChem (CID 14104246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).