benzyl 3-[[(3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2-oxopropanoate

C31H40O5 — CID 155445021

About benzyl 3-[[(3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2-oxopropanoate

benzyl 3-[[(3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2-oxopropanoate (PubChem CID 155445021) has the molecular formula C31H40O5 and a molecular weight of 492.66 g/mol. Its IUPAC name is benzyl 3-[[(3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2-oxopropanoate.

Molecular Properties

• Compound Name: benzyl 3-[[(3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2-oxopropanoate
• PubChem CID: 155445021
• Molecular Formula: C31H40O5
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.29
• IUPAC Name: benzyl 3-[[(3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2-oxopropanoate
• SMILES: CCCCC[C@H](O)CCC1CC[C@@H]2Cc3c(cccc3OCC(=O)C(=O)OCc3ccccc3)C[C@H]12
• InChI: InChI=1S/C31H40O5/c1-2-3-5-12-26(32)17-16-23-14-15-25-19-28-24(18-27(23)25)11-8-13-30(28)35-21-29(33)31(34)36-20-22-9-6-4-7-10-22/h4,6-11,13,23,25-27,32H,2-3,5,12,14-21H2,1H3/t23?,25-,26+,27-/m1/s1
• InChIKey: GKTIAOKZJUHLQG-AFXJVPFWSA-N
• XLogP: 5.84
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2-oxopropanoate?

The IUPAC name of benzyl 3-[[(3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2-oxopropanoate (CID 155445021) is benzyl 3-[[(3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2-oxopropanoate.

What is the SMILES notation for benzyl 3-[[(3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2-oxopropanoate?

The canonical SMILES for benzyl 3-[[(3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2-oxopropanoate is CCCCC[C@H](O)CCC1CC[C@@H]2Cc3c(cccc3OCC(=O)C(=O)OCc3ccccc3)C[C@H]12.

What is the InChIKey of benzyl 3-[[(3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2-oxopropanoate?

The InChIKey is GKTIAOKZJUHLQG-AFXJVPFWSA-N. The full InChI is InChI=1S/C31H40O5/c1-2-3-5-12-26(32)17-16-23-14-15-25-19-28-24(18-27(23)25)11-8-13-30(28)35-21-29(33)31(34)36-20-22-9-6-4-7-10-22/h4,6-11,13,23,25-27,32H,2-3,5,12,14-21H2,1H3/t23?,25-,26+,27-/m1/s1.

What are the key properties of benzyl 3-[[(3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2-oxopropanoate?

benzyl 3-[[(3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2-oxopropanoate has a molecular weight of 492.66 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[(3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2-oxopropanoate is sourced from PubChem (CID 155445021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).