(4R,4aR,7aR)-4-methoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione

C24H36O4 — CID 14259039

IUPAC(4R,4aR,7aR)-4-methoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione
SMILESCO[C@@H]1CC(=O)O[C@@H]2CC(=O)C[C@]12C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H36O4/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-24-16-20(25)14-22(24)28-23(26)15-21(24)27-5/h8,10,12,21-22H,6-7,9,11,13-16H2,1-5H3/b18-10+,19-12+/t21-,22-,24-/m1/s1
InChIKeyOZCWUZPIDKADGT-MNAZALABSA-N
MW388.55 g/mol
LogP5.48
Rot. Bonds9

About (4R,4aR,7aR)-4-methoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione

(4R,4aR,7aR)-4-methoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione (PubChem CID 14259039) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (4R,4aR,7aR)-4-methoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione.

Molecular Properties

Compound Name(4R,4aR,7aR)-4-methoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione
PubChem CID14259039
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(4R,4aR,7aR)-4-methoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione
SMILESCO[C@@H]1CC(=O)O[C@@H]2CC(=O)C[C@]12C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H36O4/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-24-16-20(25)14-22(24)28-23(26)15-21(24)27-5/h8,10,12,21-22H,6-7,9,11,13-16H2,1-5H3/b18-10+,19-12+/t21-,22-,24-/m1/s1
InChIKeyOZCWUZPIDKADGT-MNAZALABSA-N
XLogP5.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,4aR,7aR)-4-methoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR)-4-methoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione?
The IUPAC name of (4R,4aR,7aR)-4-methoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione (CID 14259039) is (4R,4aR,7aR)-4-methoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione.
What is the SMILES notation for (4R,4aR,7aR)-4-methoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione?
The canonical SMILES for (4R,4aR,7aR)-4-methoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione is CO[C@@H]1CC(=O)O[C@@H]2CC(=O)C[C@]12C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (4R,4aR,7aR)-4-methoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione?
The InChIKey is OZCWUZPIDKADGT-MNAZALABSA-N. The full InChI is InChI=1S/C24H36O4/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-24-16-20(25)14-22(24)28-23(26)15-21(24)27-5/h8,10,12,21-22H,6-7,9,11,13-16H2,1-5H3/b18-10+,19-12+/t21-,22-,24-/m1/s1.
What are the key properties of (4R,4aR,7aR)-4-methoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione?
(4R,4aR,7aR)-4-methoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione has a molecular weight of 388.55 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR)-4-methoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione is sourced from PubChem (CID 14259039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).