(1S,3R)-1-[(Z)-2-[(1R,3R)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-3-[(Z)-2-[(1S,3R)-3-[(Z)-2-[(1S,3S)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalene

C42H56 — CID 176762705

About (1S,3R)-1-[(Z)-2-[(1R,3R)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-3-[(Z)-2-[(1S,3R)-3-[(Z)-2-[(1S,3S)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalene

(1S,3R)-1-[(Z)-2-[(1R,3R)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-3-[(Z)-2-[(1S,3R)-3-[(Z)-2-[(1S,3S)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalene (PubChem CID 176762705) has the molecular formula C42H56 and a molecular weight of 560.91 g/mol. Its IUPAC name is (1S,3R)-1-[(Z)-2-[(1R,3R)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-3-[(Z)-2-[(1S,3R)-3-[(Z)-2-[(1S,3S)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalene.

Molecular Properties

• Compound Name: (1S,3R)-1-[(Z)-2-[(1R,3R)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-3-[(Z)-2-[(1S,3R)-3-[(Z)-2-[(1S,3S)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalene
• PubChem CID: 176762705
• Molecular Formula: C42H56
• Molecular Weight: 560.91 g/mol
• Exact Mass: 560.44
• IUPAC Name: (1S,3R)-1-[(Z)-2-[(1R,3R)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-3-[(Z)-2-[(1S,3R)-3-[(Z)-2-[(1S,3S)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalene
• SMILES: CC[C@H]1C[C@@H](/C=C\[C@H]2C[C@@H](/C=C\[C@H]3C[C@@H](/C=C\[C@H]4C[C@@H](CC)C5CC=CC54)C4C=CCC43)C3C=CCC32)C2C=CCC21
• InChI: InChI=1S/C42H56/c1-3-27-23-29(37-11-5-9-35(27)37)17-19-31-25-33(41-15-7-13-39(31)41)21-22-34-26-32(40-14-8-16-42(34)40)20-18-30-24-28(4-2)36-10-6-12-38(30)36/h5-8,11-13,16-22,27-42H,3-4,9-10,14-15,23-26H2,1-2H3/b19-17-,20-18-,22-21-/t27-,28+,29+,30-,31-,32+,33+,34-,35?,36?,37?,38?,39?,40?,41?,42?/m1/s1
• InChIKey: PYGQAVCELXJWCN-NZZMBNMZSA-N
• XLogP: 10.79
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.91
LogP ≤ 5	10.79
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 (1S,3R)-1-[(Z)-2-[(1R,3R)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-3-[(Z)-2-[(1S,3R)-3-[(Z)-2-[(1S,3S)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalene?

The IUPAC name of (1S,3R)-1-[(Z)-2-[(1R,3R)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-3-[(Z)-2-[(1S,3R)-3-[(Z)-2-[(1S,3S)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalene (CID 176762705) is (1S,3R)-1-[(Z)-2-[(1R,3R)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-3-[(Z)-2-[(1S,3R)-3-[(Z)-2-[(1S,3S)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalene.

What is the SMILES notation for (1S,3R)-1-[(Z)-2-[(1R,3R)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-3-[(Z)-2-[(1S,3R)-3-[(Z)-2-[(1S,3S)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalene?

The canonical SMILES for (1S,3R)-1-[(Z)-2-[(1R,3R)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-3-[(Z)-2-[(1S,3R)-3-[(Z)-2-[(1S,3S)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalene is CC[C@H]1C[C@@H](/C=C\[C@H]2C[C@@H](/C=C\[C@H]3C[C@@H](/C=C\[C@H]4C[C@@H](CC)C5CC=CC54)C4C=CCC43)C3C=CCC32)C2C=CCC21.

What is the InChIKey of (1S,3R)-1-[(Z)-2-[(1R,3R)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-3-[(Z)-2-[(1S,3R)-3-[(Z)-2-[(1S,3S)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalene?

The InChIKey is PYGQAVCELXJWCN-NZZMBNMZSA-N. The full InChI is InChI=1S/C42H56/c1-3-27-23-29(37-11-5-9-35(27)37)17-19-31-25-33(41-15-7-13-39(31)41)21-22-34-26-32(40-14-8-16-42(34)40)20-18-30-24-28(4-2)36-10-6-12-38(30)36/h5-8,11-13,16-22,27-42H,3-4,9-10,14-15,23-26H2,1-2H3/b19-17-,20-18-,22-21-/t27-,28+,29+,30-,31-,32+,33+,34-,35?,36?,37?,38?,39?,40?,41?,42?/m1/s1.

What are the key properties of (1S,3R)-1-[(Z)-2-[(1R,3R)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-3-[(Z)-2-[(1S,3R)-3-[(Z)-2-[(1S,3S)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalene?

(1S,3R)-1-[(Z)-2-[(1R,3R)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-3-[(Z)-2-[(1S,3R)-3-[(Z)-2-[(1S,3S)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalene has a molecular weight of 560.91 g/mol, XLogP of 10.79, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R)-1-[(Z)-2-[(1R,3R)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-3-[(Z)-2-[(1S,3R)-3-[(Z)-2-[(1S,3S)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalene is sourced from PubChem (CID 176762705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).