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

C27H42O — CID 20808644

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

2-[(6R,8aR)-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pentyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 20808644) has the molecular formula C27H42O and a molecular weight of 382.63 g/mol. Its IUPAC name is 2-[(6R,8aR)-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pentyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-[(6R,8aR)-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 20808644
• Molecular Formula: C27H42O
• Molecular Weight: 382.63 g/mol
• Exact Mass: 382.32
• IUPAC Name: 2-[(6R,8aR)-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCc1ccc2c(c1)CCC(C1CCC3C[C@H](OCC)CC[C@@H]3C1)C2
• InChI: InChI=1S/C27H42O/c1-3-5-6-7-20-8-9-22-17-23(11-10-21(22)16-20)24-12-13-26-19-27(28-4-2)15-14-25(26)18-24/h8-9,16,23-27H,3-7,10-15,17-19H2,1-2H3/t23?,24?,25-,26?,27-/m1/s1
• InChIKey: JXBHVJQXYOICAX-OYYUVHKHSA-N
• XLogP: 7.15
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.63
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pentyl-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-[(6R,8aR)-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pentyl-1,2,3,4-tetrahydronaphthalene (CID 20808644) is 2-[(6R,8aR)-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pentyl-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 2-[(6R,8aR)-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pentyl-1,2,3,4-tetrahydronaphthalene is CCCCCc1ccc2c(c1)CCC(C1CCC3C[C@H](OCC)CC[C@@H]3C1)C2.

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

The InChIKey is JXBHVJQXYOICAX-OYYUVHKHSA-N. The full InChI is InChI=1S/C27H42O/c1-3-5-6-7-20-8-9-22-17-23(11-10-21(22)16-20)24-12-13-26-19-27(28-4-2)15-14-25(26)18-24/h8-9,16,23-27H,3-7,10-15,17-19H2,1-2H3/t23?,24?,25-,26?,27-/m1/s1.

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

2-[(6R,8aR)-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pentyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 382.63 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R,8aR)-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pentyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 20808644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).