(2S,4'aR,6S,8'aR)-2-[(1E)-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 71579371

IUPAC(2S,4'aR,6S,8'aR)-2-[(1E)-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)=CCC/C(C)=C/[C@@H]1CC(C)=C[C@]2(C=C(C=O)[C@H]3CC(=O)C(C)=C[C@H]3O2)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/b17-9+/t21-,22-,24-,25+/m1/s1
InChIKeyRDIQGQNNHFBYRT-YAMNEPGGSA-N
MW396.53 g/mol
LogP5.17
Rot. Bonds5

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

(2S,4'aR,6S,8'aR)-2-[(1E)-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 71579371) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2S,4'aR,6S,8'aR)-2-[(1E)-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 Name(2S,4'aR,6S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde
PubChem CID71579371
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(2S,4'aR,6S,8'aR)-2-[(1E)-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)=CCC/C(C)=C/[C@@H]1CC(C)=C[C@]2(C=C(C=O)[C@H]3CC(=O)C(C)=C[C@H]3O2)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/b17-9+/t21-,22-,24-,25+/m1/s1
InChIKeyRDIQGQNNHFBYRT-YAMNEPGGSA-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'}

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

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Related Compounds

CID 71579370
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CID 46207176
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CID 46207198
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CID 58425844
CID 58425844

Frequently Asked Questions

What is the IUPAC name of (2S,4'aR,6S,8'aR)-2-[(1E)-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 (2S,4'aR,6S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde (CID 71579371) is (2S,4'aR,6S,8'aR)-2-[(1E)-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 (2S,4'aR,6S,8'aR)-2-[(1E)-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 (2S,4'aR,6S,8'aR)-2-[(1E)-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)=CCC/C(C)=C/[C@@H]1CC(C)=C[C@]2(C=C(C=O)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1.
What is the InChIKey of (2S,4'aR,6S,8'aR)-2-[(1E)-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-YAMNEPGGSA-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/b17-9+/t21-,22-,24-,25+/m1/s1.
What are the key properties of (2S,4'aR,6S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde?
(2S,4'aR,6S,8'aR)-2-[(1E)-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 (2S,4'aR,6S,8'aR)-2-[(1E)-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 71579371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).