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

C44H66O4 — CID 172869989

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

3-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenol (PubChem CID 172869989) has the molecular formula C44H66O4 and a molecular weight of 659.01 g/mol. Its IUPAC name is 3-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenol.

Molecular Properties

• Compound Name: 3-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenol
• PubChem CID: 172869989
• Molecular Formula: C44H66O4
• Molecular Weight: 659.01 g/mol
• Exact Mass: 658.50
• IUPAC Name: 3-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenol
• SMILES: CCCCCc1cc(OCCOc2cc(CCCCC)cc(O)c2[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
• InChI: InChI=1S/C44H66O4/c1-9-11-13-15-32-25-38(45)42(35-23-30(5)17-19-34(35)29(3)4)39(26-32)46-21-22-47-40-27-33(16-14-12-10-2)28-41-43(40)36-24-31(6)18-20-37(36)44(7,8)48-41/h24-30,34-37,45H,9-23H2,1-8H3/t30-,34-,35+,36+,37+/m0/s1
• InChIKey: OEQNQCLHEKREEU-MHRPETPWSA-N
• XLogP: 12.10
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.01
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 3-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenol (CID 172869989) is 3-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenol.

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

The canonical SMILES for 3-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenol is CCCCCc1cc(OCCOc2cc(CCCCC)cc(O)c2[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.

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

The InChIKey is OEQNQCLHEKREEU-MHRPETPWSA-N. The full InChI is InChI=1S/C44H66O4/c1-9-11-13-15-32-25-38(45)42(35-23-30(5)17-19-34(35)29(3)4)39(26-32)46-21-22-47-40-27-33(16-14-12-10-2)28-41-43(40)36-24-31(6)18-20-37(36)44(7,8)48-41/h24-30,34-37,45H,9-23H2,1-8H3/t30-,34-,35+,36+,37+/m0/s1.

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

3-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenol has a molecular weight of 659.01 g/mol, XLogP of 12.10, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenol is sourced from PubChem (CID 172869989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).