2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene

C27H42 — CID 20808618

About 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene

2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 20808618) has the molecular formula C27H42 and a molecular weight of 366.63 g/mol. Its IUPAC name is 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 20808618
• Molecular Formula: C27H42
• Molecular Weight: 366.63 g/mol
• Exact Mass: 366.33
• IUPAC Name: 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCC[C@@H]1CC[C@@H]2CC(C3CCc4cc(C)ccc4C3)CCC2C1
• InChI: InChI=1S/C27H42/c1-3-4-5-6-7-21-9-11-25-19-27(15-13-23(25)17-21)26-14-12-22-16-20(2)8-10-24(22)18-26/h8,10,16,21,23,25-27H,3-7,9,11-15,17-19H2,1-2H3/t21-,23?,25-,26?,27?/m1/s1
• InChIKey: VDYKRHBRVLCDFN-NLRHWKDHSA-N
• XLogP: 7.90
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.63
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene (CID 20808618) is 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene is CCCCCC[C@@H]1CC[C@@H]2CC(C3CCc4cc(C)ccc4C3)CCC2C1.

What is the InChIKey of 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene?

The InChIKey is VDYKRHBRVLCDFN-NLRHWKDHSA-N. The full InChI is InChI=1S/C27H42/c1-3-4-5-6-7-21-9-11-25-19-27(15-13-23(25)17-21)26-14-12-22-16-20(2)8-10-24(22)18-26/h8,10,16,21,23,25-27H,3-7,9,11-15,17-19H2,1-2H3/t21-,23?,25-,26?,27?/m1/s1.

What are the key properties of 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene?

2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 366.63 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 20808618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).