(2'S,4R,7aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-oxospiro[3,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,1'-cyclopropane]-7-carbaldehyde

C20H26O3 — CID 23425163

IUPAC(2'S,4R,7aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-oxospiro[3,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,1'-cyclopropane]-7-carbaldehyde
SMILESCC(C)=CCC/C(C)=C/[C@@H]1C[C@@]12COC(=O)[C@H]1C(C=O)=CCC12
InChIInChI=1S/C20H26O3/c1-13(2)5-4-6-14(3)9-16-10-20(16)12-23-19(22)18-15(11-21)7-8-17(18)20/h5,7,9,11,16-18H,4,6,8,10,12H2,1-3H3/b14-9+/t16-,17?,18+,20-/m1/s1
InChIKeyNXBLAUJJMPJWCT-GVIDYLORSA-N
MW314.43 g/mol
LogP4.00
Rot. Bonds5

About (2'S,4R,7aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-oxospiro[3,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,1'-cyclopropane]-7-carbaldehyde

(2'S,4R,7aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-oxospiro[3,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,1'-cyclopropane]-7-carbaldehyde (PubChem CID 23425163) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (2'S,4R,7aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-oxospiro[3,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,1'-cyclopropane]-7-carbaldehyde.

Molecular Properties

Compound Name(2'S,4R,7aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-oxospiro[3,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,1'-cyclopropane]-7-carbaldehyde
PubChem CID23425163
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(2'S,4R,7aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-oxospiro[3,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,1'-cyclopropane]-7-carbaldehyde
SMILESCC(C)=CCC/C(C)=C/[C@@H]1C[C@@]12COC(=O)[C@H]1C(C=O)=CCC12
InChIInChI=1S/C20H26O3/c1-13(2)5-4-6-14(3)9-16-10-20(16)12-23-19(22)18-15(11-21)7-8-17(18)20/h5,7,9,11,16-18H,4,6,8,10,12H2,1-3H3/b14-9+/t16-,17?,18+,20-/m1/s1
InChIKeyNXBLAUJJMPJWCT-GVIDYLORSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'S,4R,7aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-oxospiro[3,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,1'-cyclopropane]-7-carbaldehyde?
The IUPAC name of (2'S,4R,7aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-oxospiro[3,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,1'-cyclopropane]-7-carbaldehyde (CID 23425163) is (2'S,4R,7aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-oxospiro[3,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,1'-cyclopropane]-7-carbaldehyde.
What is the SMILES notation for (2'S,4R,7aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-oxospiro[3,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,1'-cyclopropane]-7-carbaldehyde?
The canonical SMILES for (2'S,4R,7aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-oxospiro[3,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,1'-cyclopropane]-7-carbaldehyde is CC(C)=CCC/C(C)=C/[C@@H]1C[C@@]12COC(=O)[C@H]1C(C=O)=CCC12.
What is the InChIKey of (2'S,4R,7aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-oxospiro[3,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,1'-cyclopropane]-7-carbaldehyde?
The InChIKey is NXBLAUJJMPJWCT-GVIDYLORSA-N. The full InChI is InChI=1S/C20H26O3/c1-13(2)5-4-6-14(3)9-16-10-20(16)12-23-19(22)18-15(11-21)7-8-17(18)20/h5,7,9,11,16-18H,4,6,8,10,12H2,1-3H3/b14-9+/t16-,17?,18+,20-/m1/s1.
What are the key properties of (2'S,4R,7aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-oxospiro[3,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,1'-cyclopropane]-7-carbaldehyde?
(2'S,4R,7aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-oxospiro[3,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,1'-cyclopropane]-7-carbaldehyde has a molecular weight of 314.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4R,7aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-oxospiro[3,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,1'-cyclopropane]-7-carbaldehyde is sourced from PubChem (CID 23425163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).