1-methyl-2-[1-methyl-4-[(E)-2-[3-[(E)-2-[2-[(E)-3-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)prop-2-enyl]-3,4-bis[(E)-prop-1-enyl]cyclopentyl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-6-[(E)-2-[3-[(E)-prop-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,6-bis[(E)-prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalene;tricyclo[5.2.1.02,6]deca-3,8-diene

C81H110 — CID 159823803

About 1-methyl-2-[1-methyl-4-[(E)-2-[3-[(E)-2-[2-[(E)-3-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)prop-2-enyl]-3,4-bis[(E)-prop-1-enyl]cyclopentyl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-6-[(E)-2-[3-[(E)-prop-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,6-bis[(E)-prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalene;tricyclo[5.2.1.02,6]deca-3,8-diene

1-methyl-2-[1-methyl-4-[(E)-2-[3-[(E)-2-[2-[(E)-3-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)prop-2-enyl]-3,4-bis[(E)-prop-1-enyl]cyclopentyl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-6-[(E)-2-[3-[(E)-prop-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,6-bis[(E)-prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalene;tricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 159823803) has the molecular formula C81H110 and a molecular weight of 1083.77 g/mol. Its IUPAC name is 1-methyl-2-[1-methyl-4-[(E)-2-[3-[(E)-2-[2-[(E)-3-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)prop-2-enyl]-3,4-bis[(E)-prop-1-enyl]cyclopentyl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-6-[(E)-2-[3-[(E)-prop-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,6-bis[(E)-prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalene;tricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

• Compound Name: 1-methyl-2-[1-methyl-4-[(E)-2-[3-[(E)-2-[2-[(E)-3-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)prop-2-enyl]-3,4-bis[(E)-prop-1-enyl]cyclopentyl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-6-[(E)-2-[3-[(E)-prop-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,6-bis[(E)-prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalene;tricyclo[5.2.1.02,6]deca-3,8-diene
• PubChem CID: 159823803
• Molecular Formula: C81H110
• Molecular Weight: 1083.77 g/mol
• Exact Mass: 1082.86
• IUPAC Name: 1-methyl-2-[1-methyl-4-[(E)-2-[3-[(E)-2-[2-[(E)-3-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)prop-2-enyl]-3,4-bis[(E)-prop-1-enyl]cyclopentyl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-6-[(E)-2-[3-[(E)-prop-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,6-bis[(E)-prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalene;tricyclo[5.2.1.02,6]deca-3,8-diene
• SMILES: C/C=C/C1CC(/C=C/C2CC(/C=C/C3CC(/C=C/C4C5C=CC(C5)C4/C=C/C)C4C(C)C(C5CC6C(/C=C/C)CC(/C=C/C)C6C5C)CC34)C3C=CCC23)C(C/C=C/C2CC(C)C3CC=CC23)C1/C=C/C.C1=CC2C3C=CC(C3)C2C1
• InChI: InChI=1S/C71H98.C10H12/c1-9-17-47-37-51(62(59(47)20-12-4)24-14-22-49-36-44(6)58-23-15-25-61(49)58)29-30-52-39-53(64-27-16-26-63(52)64)32-33-55-41-57(34-35-65-54-31-28-50(38-54)60(65)21-13-5)71-46(8)67(43-69(55)71)66-42-68-48(18-10-2)40-56(19-11-3)70(68)45(66)7;1-2-9-7-4-5-8(6-7)10(9)3-1/h9-22,25,27-35,44-71H,23-24,26,36-43H2,1-8H3;1-2,4-5,7-10H,3,6H2/b17-9+,18-10+,19-11+,20-12+,21-13+,22-14+,30-29+,33-32+,35-34+
• InChIKey: NMOOBDXMNMYKEN-WRYXTXIMSA-N
• XLogP: 20.90
• TPSA: 0.00 Ų
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.77
LogP ≤ 5	20.90
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 1-methyl-2-[1-methyl-4-[(E)-2-[3-[(E)-2-[2-[(E)-3-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)prop-2-enyl]-3,4-bis[(E)-prop-1-enyl]cyclopentyl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-6-[(E)-2-[3-[(E)-prop-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,6-bis[(E)-prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalene;tricyclo[5.2.1.02,6]deca-3,8-diene?

The IUPAC name of 1-methyl-2-[1-methyl-4-[(E)-2-[3-[(E)-2-[2-[(E)-3-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)prop-2-enyl]-3,4-bis[(E)-prop-1-enyl]cyclopentyl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-6-[(E)-2-[3-[(E)-prop-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,6-bis[(E)-prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalene;tricyclo[5.2.1.02,6]deca-3,8-diene (CID 159823803) is 1-methyl-2-[1-methyl-4-[(E)-2-[3-[(E)-2-[2-[(E)-3-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)prop-2-enyl]-3,4-bis[(E)-prop-1-enyl]cyclopentyl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-6-[(E)-2-[3-[(E)-prop-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,6-bis[(E)-prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalene;tricyclo[5.2.1.02,6]deca-3,8-diene.

What is the SMILES notation for 1-methyl-2-[1-methyl-4-[(E)-2-[3-[(E)-2-[2-[(E)-3-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)prop-2-enyl]-3,4-bis[(E)-prop-1-enyl]cyclopentyl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-6-[(E)-2-[3-[(E)-prop-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,6-bis[(E)-prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalene;tricyclo[5.2.1.02,6]deca-3,8-diene?

The canonical SMILES for 1-methyl-2-[1-methyl-4-[(E)-2-[3-[(E)-2-[2-[(E)-3-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)prop-2-enyl]-3,4-bis[(E)-prop-1-enyl]cyclopentyl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-6-[(E)-2-[3-[(E)-prop-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,6-bis[(E)-prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalene;tricyclo[5.2.1.02,6]deca-3,8-diene is C/C=C/C1CC(/C=C/C2CC(/C=C/C3CC(/C=C/C4C5C=CC(C5)C4/C=C/C)C4C(C)C(C5CC6C(/C=C/C)CC(/C=C/C)C6C5C)CC34)C3C=CCC23)C(C/C=C/C2CC(C)C3CC=CC23)C1/C=C/C.C1=CC2C3C=CC(C3)C2C1.

What is the InChIKey of 1-methyl-2-[1-methyl-4-[(E)-2-[3-[(E)-2-[2-[(E)-3-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)prop-2-enyl]-3,4-bis[(E)-prop-1-enyl]cyclopentyl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-6-[(E)-2-[3-[(E)-prop-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,6-bis[(E)-prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalene;tricyclo[5.2.1.02,6]deca-3,8-diene?

The InChIKey is NMOOBDXMNMYKEN-WRYXTXIMSA-N. The full InChI is InChI=1S/C71H98.C10H12/c1-9-17-47-37-51(62(59(47)20-12-4)24-14-22-49-36-44(6)58-23-15-25-61(49)58)29-30-52-39-53(64-27-16-26-63(52)64)32-33-55-41-57(34-35-65-54-31-28-50(38-54)60(65)21-13-5)71-46(8)67(43-69(55)71)66-42-68-48(18-10-2)40-56(19-11-3)70(68)45(66)7;1-2-9-7-4-5-8(6-7)10(9)3-1/h9-22,25,27-35,44-71H,23-24,26,36-43H2,1-8H3;1-2,4-5,7-10H,3,6H2/b17-9+,18-10+,19-11+,20-12+,21-13+,22-14+,30-29+,33-32+,35-34+;.

What are the key properties of 1-methyl-2-[1-methyl-4-[(E)-2-[3-[(E)-2-[2-[(E)-3-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)prop-2-enyl]-3,4-bis[(E)-prop-1-enyl]cyclopentyl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-6-[(E)-2-[3-[(E)-prop-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,6-bis[(E)-prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalene;tricyclo[5.2.1.02,6]deca-3,8-diene?

1-methyl-2-[1-methyl-4-[(E)-2-[3-[(E)-2-[2-[(E)-3-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)prop-2-enyl]-3,4-bis[(E)-prop-1-enyl]cyclopentyl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-6-[(E)-2-[3-[(E)-prop-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,6-bis[(E)-prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalene;tricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 1083.77 g/mol, XLogP of 20.90, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[1-methyl-4-[(E)-2-[3-[(E)-2-[2-[(E)-3-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)prop-2-enyl]-3,4-bis[(E)-prop-1-enyl]cyclopentyl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-6-[(E)-2-[3-[(E)-prop-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,6-bis[(E)-prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalene;tricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 159823803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).