(3aS,3bS,9aR,9bS,11aR)-11a-but-3-enyl-9a-methyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene

C21H30O — CID 66709521

IUPAC(3aS,3bS,9aR,9bS,11aR)-11a-but-3-enyl-9a-methyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene
SMILESC=CCC[C@@]12CCC[C@H]1[C@@H]1CC=C3OCC=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C21H30O/c1-3-4-12-21-13-5-7-18(21)16-8-9-19-20(2,11-6-15-22-19)17(16)10-14-21/h3,6,9,11,16-18H,1,4-5,7-8,10,12-15H2,2H3/t16-,17+,18+,20-,21+/m1/s1
InChIKeyQTBKQHZFZFKRNE-QBVCYTKMSA-N
MW298.47 g/mol
LogP5.65
Rot. Bonds3

About (3aS,3bS,9aR,9bS,11aR)-11a-but-3-enyl-9a-methyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene

(3aS,3bS,9aR,9bS,11aR)-11a-but-3-enyl-9a-methyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene (PubChem CID 66709521) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bS,11aR)-11a-but-3-enyl-9a-methyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bS,11aR)-11a-but-3-enyl-9a-methyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene
PubChem CID66709521
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name(3aS,3bS,9aR,9bS,11aR)-11a-but-3-enyl-9a-methyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene
SMILESC=CCC[C@@]12CCC[C@H]1[C@@H]1CC=C3OCC=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C21H30O/c1-3-4-12-21-13-5-7-18(21)16-8-9-19-20(2,11-6-15-22-19)17(16)10-14-21/h3,6,9,11,16-18H,1,4-5,7-8,10,12-15H2,2H3/t16-,17+,18+,20-,21+/m1/s1
InChIKeyQTBKQHZFZFKRNE-QBVCYTKMSA-N
XLogP5.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS,3bS,9aR,9bS,11aR)-11a-but-3-enyl-9a-methyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bS,11aR)-11a-but-3-enyl-9a-methyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene?
The IUPAC name of (3aS,3bS,9aR,9bS,11aR)-11a-but-3-enyl-9a-methyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene (CID 66709521) is (3aS,3bS,9aR,9bS,11aR)-11a-but-3-enyl-9a-methyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene.
What is the SMILES notation for (3aS,3bS,9aR,9bS,11aR)-11a-but-3-enyl-9a-methyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene?
The canonical SMILES for (3aS,3bS,9aR,9bS,11aR)-11a-but-3-enyl-9a-methyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene is C=CCC[C@@]12CCC[C@H]1[C@@H]1CC=C3OCC=C[C@]3(C)[C@H]1CC2.
What is the InChIKey of (3aS,3bS,9aR,9bS,11aR)-11a-but-3-enyl-9a-methyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene?
The InChIKey is QTBKQHZFZFKRNE-QBVCYTKMSA-N. The full InChI is InChI=1S/C21H30O/c1-3-4-12-21-13-5-7-18(21)16-8-9-19-20(2,11-6-15-22-19)17(16)10-14-21/h3,6,9,11,16-18H,1,4-5,7-8,10,12-15H2,2H3/t16-,17+,18+,20-,21+/m1/s1.
What are the key properties of (3aS,3bS,9aR,9bS,11aR)-11a-but-3-enyl-9a-methyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene?
(3aS,3bS,9aR,9bS,11aR)-11a-but-3-enyl-9a-methyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene has a molecular weight of 298.47 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bS,11aR)-11a-but-3-enyl-9a-methyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene is sourced from PubChem (CID 66709521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).