(4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-1-[(E,2R)-5-methoxy-6,6-dimethylnon-3-en-7-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene

C33H50O — CID 59884395

About (4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-1-[(E,2R)-5-methoxy-6,6-dimethylnon-3-en-7-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene

(4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-1-[(E,2R)-5-methoxy-6,6-dimethylnon-3-en-7-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 59884395) has the molecular formula C33H50O and a molecular weight of 462.76 g/mol. Its IUPAC name is (4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-1-[(E,2R)-5-methoxy-6,6-dimethylnon-3-en-7-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

• Compound Name: (4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-1-[(E,2R)-5-methoxy-6,6-dimethylnon-3-en-7-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
• PubChem CID: 59884395
• Molecular Formula: C33H50O
• Molecular Weight: 462.76 g/mol
• Exact Mass: 462.39
• IUPAC Name: (4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-1-[(E,2R)-5-methoxy-6,6-dimethylnon-3-en-7-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
• SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)/C=C/C(OC)C(C)(C)C#CC)C[C@@H](C)C[C@@H]1C
• InChI: InChI=1S/C33H50O/c1-10-19-32(6,7)31(34-9)18-13-24(3)29-16-17-30-27(12-11-20-33(29,30)8)14-15-28-22-23(2)21-25(4)26(28)5/h13-15,18,23-25,29-31H,5,11-12,16-17,20-22H2,1-4,6-9H3/b18-13+,27-14+,28-15-/t23-,24+,25-,29?,30?,31?,33+/m0/s1
• InChIKey: GSGGRXZIFYYSFK-QWEDQTFHSA-N
• XLogP: 8.93
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.76
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-1-[(E,2R)-5-methoxy-6,6-dimethylnon-3-en-7-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene?

The IUPAC name of (4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-1-[(E,2R)-5-methoxy-6,6-dimethylnon-3-en-7-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene (CID 59884395) is (4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-1-[(E,2R)-5-methoxy-6,6-dimethylnon-3-en-7-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene.

What is the SMILES notation for (4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-1-[(E,2R)-5-methoxy-6,6-dimethylnon-3-en-7-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene?

The canonical SMILES for (4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-1-[(E,2R)-5-methoxy-6,6-dimethylnon-3-en-7-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)/C=C/C(OC)C(C)(C)C#CC)C[C@@H](C)C[C@@H]1C.

What is the InChIKey of (4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-1-[(E,2R)-5-methoxy-6,6-dimethylnon-3-en-7-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene?

The InChIKey is GSGGRXZIFYYSFK-QWEDQTFHSA-N. The full InChI is InChI=1S/C33H50O/c1-10-19-32(6,7)31(34-9)18-13-24(3)29-16-17-30-27(12-11-20-33(29,30)8)14-15-28-22-23(2)21-25(4)26(28)5/h13-15,18,23-25,29-31H,5,11-12,16-17,20-22H2,1-4,6-9H3/b18-13+,27-14+,28-15-/t23-,24+,25-,29?,30?,31?,33+/m0/s1.

What are the key properties of (4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-1-[(E,2R)-5-methoxy-6,6-dimethylnon-3-en-7-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene?

(4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-1-[(E,2R)-5-methoxy-6,6-dimethylnon-3-en-7-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 462.76 g/mol, XLogP of 8.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-1-[(E,2R)-5-methoxy-6,6-dimethylnon-3-en-7-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 59884395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).