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

C25H38O4 — CID 14259041

IUPAC(4R,4aR,7aR)-4-ethoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione
SMILESCCO[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/C25H38O4/c1-6-28-22-16-24(27)29-23-15-21(26)17-25(22,23)14-13-20(5)12-8-11-19(4)10-7-9-18(2)3/h9,11,13,22-23H,6-8,10,12,14-17H2,1-5H3/b19-11+,20-13+/t22-,23-,25-/m1/s1
InChIKeyBOVUSYWJRLVHHQ-VHVPNAOWSA-N
MW402.58 g/mol
LogP5.87
Rot. Bonds10

About (4R,4aR,7aR)-4-ethoxy-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-ethoxy-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 14259041) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (4R,4aR,7aR)-4-ethoxy-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-ethoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione
PubChem CID14259041
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(4R,4aR,7aR)-4-ethoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione
SMILESCCO[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/C25H38O4/c1-6-28-22-16-24(27)29-23-15-21(26)17-25(22,23)14-13-20(5)12-8-11-19(4)10-7-9-18(2)3/h9,11,13,22-23H,6-8,10,12,14-17H2,1-5H3/b19-11+,20-13+/t22-,23-,25-/m1/s1
InChIKeyBOVUSYWJRLVHHQ-VHVPNAOWSA-N
XLogP5.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.87
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-ethoxy-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-ethoxy-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-ethoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione (CID 14259041) is (4R,4aR,7aR)-4-ethoxy-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-ethoxy-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-ethoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione is CCO[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-ethoxy-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 BOVUSYWJRLVHHQ-VHVPNAOWSA-N. The full InChI is InChI=1S/C25H38O4/c1-6-28-22-16-24(27)29-23-15-21(26)17-25(22,23)14-13-20(5)12-8-11-19(4)10-7-9-18(2)3/h9,11,13,22-23H,6-8,10,12,14-17H2,1-5H3/b19-11+,20-13+/t22-,23-,25-/m1/s1.
What are the key properties of (4R,4aR,7aR)-4-ethoxy-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-ethoxy-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 402.58 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR)-4-ethoxy-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 14259041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).