2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde

C25H32O4 — CID 78118802

IUPAC2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde
SMILESCC(C)=CCCC(C)=CC1CC(C)=CC2(C=C(C=O)C3CC(=O)C(C)=CC3O2)O1
InChIInChI=1S/C25H32O4/c1-16(2)7-6-8-17(3)9-21-10-18(4)13-25(28-21)14-20(15-26)22-12-23(27)19(5)11-24(22)29-25/h7,9,11,13-15,21-22,24H,6,8,10,12H2,1-5H3
InChIKeyRDIQGQNNHFBYRT-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.17
Rot. Bonds5

About 2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde

2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde (PubChem CID 78118802) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde.

Molecular Properties

Compound Name2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde
PubChem CID78118802
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde
SMILESCC(C)=CCCC(C)=CC1CC(C)=CC2(C=C(C=O)C3CC(=O)C(C)=CC3O2)O1
InChIInChI=1S/C25H32O4/c1-16(2)7-6-8-17(3)9-21-10-18(4)13-25(28-21)14-20(15-26)22-12-23(27)19(5)11-24(22)29-25/h7,9,11,13-15,21-22,24H,6,8,10,12H2,1-5H3
InChIKeyRDIQGQNNHFBYRT-UHFFFAOYSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde?
The IUPAC name of 2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde (CID 78118802) is 2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde.
What is the SMILES notation for 2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde?
The canonical SMILES for 2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde is CC(C)=CCCC(C)=CC1CC(C)=CC2(C=C(C=O)C3CC(=O)C(C)=CC3O2)O1.
What is the InChIKey of 2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde?
The InChIKey is RDIQGQNNHFBYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-16(2)7-6-8-17(3)9-21-10-18(4)13-25(28-21)14-20(15-26)22-12-23(27)19(5)11-24(22)29-25/h7,9,11,13-15,21-22,24H,6,8,10,12H2,1-5H3.
What are the key properties of 2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde?
2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde has a molecular weight of 396.53 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde is sourced from PubChem (CID 78118802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).