(4E,8E)-10-[(3S,3aS,4R,5S,6aR)-4-but-2-ynyl-3,5-dimethyl-6-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal

C25H36O3 — CID 101348148

IUPAC(4E,8E)-10-[(3S,3aS,4R,5S,6aR)-4-but-2-ynyl-3,5-dimethyl-6-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal
SMILESCC#CC[C@@H]1[C@H]2[C@H](C)CO[C@H]2C(=O)[C@@]1(C)C/C=C(\C)CC/C=C(\C)CCC=O
InChIInChI=1S/C25H36O3/c1-6-7-13-21-22-20(4)17-28-23(22)24(27)25(21,5)15-14-19(3)11-8-10-18(2)12-9-16-26/h10,14,16,20-23H,8-9,11-13,15,17H2,1-5H3/b18-10+,19-14+/t20-,21-,22-,23-,25+/m1/s1
InChIKeyBNDGDDZTBJISQA-ZVEOPOQQSA-N
MW384.56 g/mol
LogP5.30
Rot. Bonds9

About (4E,8E)-10-[(3S,3aS,4R,5S,6aR)-4-but-2-ynyl-3,5-dimethyl-6-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal

(4E,8E)-10-[(3S,3aS,4R,5S,6aR)-4-but-2-ynyl-3,5-dimethyl-6-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal (PubChem CID 101348148) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is (4E,8E)-10-[(3S,3aS,4R,5S,6aR)-4-but-2-ynyl-3,5-dimethyl-6-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal.

Molecular Properties

Compound Name(4E,8E)-10-[(3S,3aS,4R,5S,6aR)-4-but-2-ynyl-3,5-dimethyl-6-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal
PubChem CID101348148
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name(4E,8E)-10-[(3S,3aS,4R,5S,6aR)-4-but-2-ynyl-3,5-dimethyl-6-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal
SMILESCC#CC[C@@H]1[C@H]2[C@H](C)CO[C@H]2C(=O)[C@@]1(C)C/C=C(\C)CC/C=C(\C)CCC=O
InChIInChI=1S/C25H36O3/c1-6-7-13-21-22-20(4)17-28-23(22)24(27)25(21,5)15-14-19(3)11-8-10-18(2)12-9-16-26/h10,14,16,20-23H,8-9,11-13,15,17H2,1-5H3/b18-10+,19-14+/t20-,21-,22-,23-,25+/m1/s1
InChIKeyBNDGDDZTBJISQA-ZVEOPOQQSA-N
XLogP5.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.30
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4E,8E)-10-[(3S,3aS,4R,5S,6aR)-4-but-2-ynyl-3,5-dimethyl-6-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal with MolForge

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Related Compounds

(4E,8E)-10-[(3S,3aS,4R,5S,6aR)-3,5-dimethyl-6-oxo-4-(3-trimethylsilylprop-2-ynyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal
CID 134841228
(3S,3aS,4R,5S,6aR)-5-[(2E,6E)-3,7-dimethyl-9-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]nona-2,6-dienyl]-4-hexa-2,4-diynyl-3,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-6-one
CID 134885072
(1S,3E,7E,11S,12E,15R,16S,17S,20R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one
CID 11485995
(1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one
CID 11736777
(3S,3aS,4R,6aR)-4-but-2-ynyl-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-6-one
CID 101348143

Frequently Asked Questions

What is the IUPAC name of (4E,8E)-10-[(3S,3aS,4R,5S,6aR)-4-but-2-ynyl-3,5-dimethyl-6-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal?
The IUPAC name of (4E,8E)-10-[(3S,3aS,4R,5S,6aR)-4-but-2-ynyl-3,5-dimethyl-6-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal (CID 101348148) is (4E,8E)-10-[(3S,3aS,4R,5S,6aR)-4-but-2-ynyl-3,5-dimethyl-6-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal.
What is the SMILES notation for (4E,8E)-10-[(3S,3aS,4R,5S,6aR)-4-but-2-ynyl-3,5-dimethyl-6-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal?
The canonical SMILES for (4E,8E)-10-[(3S,3aS,4R,5S,6aR)-4-but-2-ynyl-3,5-dimethyl-6-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal is CC#CC[C@@H]1[C@H]2[C@H](C)CO[C@H]2C(=O)[C@@]1(C)C/C=C(\C)CC/C=C(\C)CCC=O.
What is the InChIKey of (4E,8E)-10-[(3S,3aS,4R,5S,6aR)-4-but-2-ynyl-3,5-dimethyl-6-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal?
The InChIKey is BNDGDDZTBJISQA-ZVEOPOQQSA-N. The full InChI is InChI=1S/C25H36O3/c1-6-7-13-21-22-20(4)17-28-23(22)24(27)25(21,5)15-14-19(3)11-8-10-18(2)12-9-16-26/h10,14,16,20-23H,8-9,11-13,15,17H2,1-5H3/b18-10+,19-14+/t20-,21-,22-,23-,25+/m1/s1.
What are the key properties of (4E,8E)-10-[(3S,3aS,4R,5S,6aR)-4-but-2-ynyl-3,5-dimethyl-6-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal?
(4E,8E)-10-[(3S,3aS,4R,5S,6aR)-4-but-2-ynyl-3,5-dimethyl-6-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal has a molecular weight of 384.56 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-10-[(3S,3aS,4R,5S,6aR)-4-but-2-ynyl-3,5-dimethyl-6-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal is sourced from PubChem (CID 101348148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).