3-[2-[2-[2-[2-[2-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol

C54H82O9 — CID 172914295

About 3-[2-[2-[2-[2-[2-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol

3-[2-[2-[2-[2-[2-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol (PubChem CID 172914295) has the molecular formula C54H82O9 and a molecular weight of 875.24 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[2-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
• PubChem CID: 172914295
• Molecular Formula: C54H82O9
• Molecular Weight: 875.24 g/mol
• Exact Mass: 874.60
• IUPAC Name: 3-[2-[2-[2-[2-[2-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OCCOCCOCCOCCOCCOCCOc1cc(CCCCC)cc2c1[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
• InChI: InChI=1S/C54H82O9/c1-9-11-13-15-42-35-48(55)52(45-33-40(5)17-19-44(45)39(3)4)49(36-42)61-31-29-59-27-25-57-23-21-56-22-24-58-26-28-60-30-32-62-50-37-43(16-14-12-10-2)38-51-53(50)46-34-41(6)18-20-47(46)54(7,8)63-51/h33-38,44-47,55H,3,9-32H2,1-2,4-8H3/t44-,45+,46+,47+/m0/s1
• InChIKey: LIIWSHZUFNLKFT-VXAVGFPTSA-N
• XLogP: 12.03
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.24
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol?

The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol (CID 172914295) is 3-[2-[2-[2-[2-[2-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol.

What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol?

The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OCCOCCOCCOCCOCCOCCOc1cc(CCCCC)cc2c1[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2.

What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol?

The InChIKey is LIIWSHZUFNLKFT-VXAVGFPTSA-N. The full InChI is InChI=1S/C54H82O9/c1-9-11-13-15-42-35-48(55)52(45-33-40(5)17-19-44(45)39(3)4)49(36-42)61-31-29-59-27-25-57-23-21-56-22-24-58-26-28-60-30-32-62-50-37-43(16-14-12-10-2)38-51-53(50)46-34-41(6)18-20-47(46)54(7,8)63-51/h33-38,44-47,55H,3,9-32H2,1-2,4-8H3/t44-,45+,46+,47+/m0/s1.

What are the key properties of 3-[2-[2-[2-[2-[2-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol?

3-[2-[2-[2-[2-[2-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol has a molecular weight of 875.24 g/mol, XLogP of 12.03, 30 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[2-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol is sourced from PubChem (CID 172914295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).