2-[[(1R,2R,3aS,9aS)-2-(2-ethoxyacetyl)oxy-1-[(3S)-3-hydroxydodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

C31H48O7 — CID 155634712

About 2-[[(1R,2R,3aS,9aS)-2-(2-ethoxyacetyl)oxy-1-[(3S)-3-hydroxydodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

2-[[(1R,2R,3aS,9aS)-2-(2-ethoxyacetyl)oxy-1-[(3S)-3-hydroxydodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 155634712) has the molecular formula C31H48O7 and a molecular weight of 532.72 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-2-(2-ethoxyacetyl)oxy-1-[(3S)-3-hydroxydodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(1R,2R,3aS,9aS)-2-(2-ethoxyacetyl)oxy-1-[(3S)-3-hydroxydodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• PubChem CID: 155634712
• Molecular Formula: C31H48O7
• Molecular Weight: 532.72 g/mol
• Exact Mass: 532.34
• IUPAC Name: 2-[[(1R,2R,3aS,9aS)-2-(2-ethoxyacetyl)oxy-1-[(3S)-3-hydroxydodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• SMILES: CCCCCCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1OC(=O)COCC
• InChI: InChI=1S/C31H48O7/c1-3-5-6-7-8-9-10-13-24(32)15-16-25-26-17-22-12-11-14-28(37-20-30(33)34)27(22)18-23(26)19-29(25)38-31(35)21-36-4-2/h11-12,14,23-26,29,32H,3-10,13,15-21H2,1-2H3,(H,33,34)/t23-,24-,25+,26-,29+/m0/s1
• InChIKey: ZCBCPNIEYZUGLO-LGUFPPMKSA-N
• XLogP: 5.73
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.72
LogP ≤ 5	5.73
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-[[(1R,2R,3aS,9aS)-2-(2-ethoxyacetyl)oxy-1-[(3S)-3-hydroxydodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The IUPAC name of 2-[[(1R,2R,3aS,9aS)-2-(2-ethoxyacetyl)oxy-1-[(3S)-3-hydroxydodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 155634712) is 2-[[(1R,2R,3aS,9aS)-2-(2-ethoxyacetyl)oxy-1-[(3S)-3-hydroxydodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[(1R,2R,3aS,9aS)-2-(2-ethoxyacetyl)oxy-1-[(3S)-3-hydroxydodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The canonical SMILES for 2-[[(1R,2R,3aS,9aS)-2-(2-ethoxyacetyl)oxy-1-[(3S)-3-hydroxydodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CCCCCCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1OC(=O)COCC.

What is the InChIKey of 2-[[(1R,2R,3aS,9aS)-2-(2-ethoxyacetyl)oxy-1-[(3S)-3-hydroxydodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The InChIKey is ZCBCPNIEYZUGLO-LGUFPPMKSA-N. The full InChI is InChI=1S/C31H48O7/c1-3-5-6-7-8-9-10-13-24(32)15-16-25-26-17-22-12-11-14-28(37-20-30(33)34)27(22)18-23(26)19-29(25)38-31(35)21-36-4-2/h11-12,14,23-26,29,32H,3-10,13,15-21H2,1-2H3,(H,33,34)/t23-,24-,25+,26-,29+/m0/s1.

What are the key properties of 2-[[(1R,2R,3aS,9aS)-2-(2-ethoxyacetyl)oxy-1-[(3S)-3-hydroxydodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

2-[[(1R,2R,3aS,9aS)-2-(2-ethoxyacetyl)oxy-1-[(3S)-3-hydroxydodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 532.72 g/mol, XLogP of 5.73, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2R,3aS,9aS)-2-(2-ethoxyacetyl)oxy-1-[(3S)-3-hydroxydodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 155634712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).