2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pent-3-enyl-1,2,3,4-tetrahydronaphthalene

C29H42O — CID 90707780

About 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pent-3-enyl-1,2,3,4-tetrahydronaphthalene

2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pent-3-enyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 90707780) has the molecular formula C29H42O and a molecular weight of 406.65 g/mol. Its IUPAC name is 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pent-3-enyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pent-3-enyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 90707780
• Molecular Formula: C29H42O
• Molecular Weight: 406.65 g/mol
• Exact Mass: 406.32
• IUPAC Name: 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pent-3-enyl-1,2,3,4-tetrahydronaphthalene
• SMILES: CC=CCCc1ccc2c(c1)CCC(C1CCC3C[C@H](OCC=CC)CC[C@@H]3C1)C2
• InChI: InChI=1S/C29H42O/c1-3-5-7-8-22-9-10-24-19-25(12-11-23(24)18-22)26-13-14-28-21-29(30-17-6-4-2)16-15-27(28)20-26/h3-6,9-10,18,25-29H,7-8,11-17,19-21H2,1-2H3/t25?,26?,27-,28?,29-/m1/s1
• InChIKey: WBSXEFGFIJZFRH-SIFOPFOPSA-N
• XLogP: 7.48
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.65
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pent-3-enyl-1,2,3,4-tetrahydronaphthalene (CID 90707780) is 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pent-3-enyl-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pent-3-enyl-1,2,3,4-tetrahydronaphthalene is CC=CCCc1ccc2c(c1)CCC(C1CCC3C[C@H](OCC=CC)CC[C@@H]3C1)C2.

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

The InChIKey is WBSXEFGFIJZFRH-SIFOPFOPSA-N. The full InChI is InChI=1S/C29H42O/c1-3-5-7-8-22-9-10-24-19-25(12-11-23(24)18-22)26-13-14-28-21-29(30-17-6-4-2)16-15-27(28)20-26/h3-6,9-10,18,25-29H,7-8,11-17,19-21H2,1-2H3/t25?,26?,27-,28?,29-/m1/s1.

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

2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pent-3-enyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 406.65 g/mol, XLogP of 7.48, 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-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pent-3-enyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 90707780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).