(4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene

C30H50 — CID 59099443

About (4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene

(4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 59099443) has the molecular formula C30H50 and a molecular weight of 410.73 g/mol. Its IUPAC name is (4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

• Compound Name: (4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
• PubChem CID: 59099443
• Molecular Formula: C30H50
• Molecular Weight: 410.73 g/mol
• Exact Mass: 410.39
• IUPAC Name: (4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
• SMILES: C=C1[C@H](C)CC(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@H](C)CCCC(C)(C)C)C[C@H]1C
• InChI: InChI=1S/C30H50/c1-21(11-9-17-29(5,6)7)27-15-16-28-26(12-10-18-30(27,28)8)14-13-25-19-22(2)24(4)23(3)20-25/h13-14,21-23,27-28H,4,9-12,15-20H2,1-3,5-8H3/b26-14+/t21-,22-,23-,27?,28?,30-/m1/s1
• InChIKey: JNURPCXNRTZQOQ-BXDCKZSVSA-N
• XLogP: 9.53
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.73
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene (CID 59099443) is (4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene.

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

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

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

The InChIKey is JNURPCXNRTZQOQ-BXDCKZSVSA-N. The full InChI is InChI=1S/C30H50/c1-21(11-9-17-29(5,6)7)27-15-16-28-26(12-10-18-30(27,28)8)14-13-25-19-22(2)24(4)23(3)20-25/h13-14,21-23,27-28H,4,9-12,15-20H2,1-3,5-8H3/b26-14+/t21-,22-,23-,27?,28?,30-/m1/s1.

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

(4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 410.73 g/mol, XLogP of 9.53, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 59099443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).