[2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

C27H41NO6 — CID 129035992

About [2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

[2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (PubChem CID 129035992) has the molecular formula C27H41NO6 and a molecular weight of 475.63 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

Molecular Properties

• Compound Name: [2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
• PubChem CID: 129035992
• Molecular Formula: C27H41NO6
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.29
• IUPAC Name: [2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
• SMILES: CCCCC[C@@H](O)CC[C@H]1C(O)CC2Cc3c(cccc3OCC(=O)OCC(=O)N(C)C)CC21
• InChI: InChI=1S/C27H41NO6/c1-4-5-6-9-20(29)11-12-21-22-13-18-8-7-10-25(23(18)14-19(22)15-24(21)30)33-17-27(32)34-16-26(31)28(2)3/h7-8,10,19-22,24,29-30H,4-6,9,11-17H2,1-3H3/t19?,20-,21-,22?,24?/m1/s1
• InChIKey: DWGMMTKGYOLAHY-RVTPEZIUSA-N
• XLogP: 3.13
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (CID 129035992) is [2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is CCCCC[C@@H](O)CC[C@H]1C(O)CC2Cc3c(cccc3OCC(=O)OCC(=O)N(C)C)CC21.

What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

The InChIKey is DWGMMTKGYOLAHY-RVTPEZIUSA-N. The full InChI is InChI=1S/C27H41NO6/c1-4-5-6-9-20(29)11-12-21-22-13-18-8-7-10-25(23(18)14-19(22)15-24(21)30)33-17-27(32)34-16-26(31)28(2)3/h7-8,10,19-22,24,29-30H,4-6,9,11-17H2,1-3H3/t19?,20-,21-,22?,24?/m1/s1.

What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

[2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate has a molecular weight of 475.63 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is sourced from PubChem (CID 129035992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).