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

C32H50O7 — CID 155634700

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

2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(4-methoxybutanoyloxy)dodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 155634700) has the molecular formula C32H50O7 and a molecular weight of 546.75 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(4-methoxybutanoyloxy)dodecyl]-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-hydroxy-1-[(3S)-3-(4-methoxybutanoyloxy)dodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• PubChem CID: 155634700
• Molecular Formula: C32H50O7
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.36
• IUPAC Name: 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(4-methoxybutanoyloxy)dodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• SMILES: CCCCCCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O)OC(=O)CCCOC
• InChI: InChI=1S/C32H50O7/c1-3-4-5-6-7-8-9-13-25(39-32(36)15-11-18-37-2)16-17-26-27-19-23-12-10-14-30(38-22-31(34)35)28(23)20-24(27)21-29(26)33/h10,12,14,24-27,29,33H,3-9,11,13,15-22H2,1-2H3,(H,34,35)/t24-,25-,26+,27-,29+/m0/s1
• InChIKey: MUAMKRZWIOPDQT-DYXRGMLLSA-N
• XLogP: 6.12
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	6.12
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-hydroxy-1-[(3S)-3-(4-methoxybutanoyloxy)dodecyl]-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-hydroxy-1-[(3S)-3-(4-methoxybutanoyloxy)dodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 155634700) is 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(4-methoxybutanoyloxy)dodecyl]-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-hydroxy-1-[(3S)-3-(4-methoxybutanoyloxy)dodecyl]-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-hydroxy-1-[(3S)-3-(4-methoxybutanoyloxy)dodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CCCCCCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O)OC(=O)CCCOC.

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

The InChIKey is MUAMKRZWIOPDQT-DYXRGMLLSA-N. The full InChI is InChI=1S/C32H50O7/c1-3-4-5-6-7-8-9-13-25(39-32(36)15-11-18-37-2)16-17-26-27-19-23-12-10-14-30(38-22-31(34)35)28(23)20-24(27)21-29(26)33/h10,12,14,24-27,29,33H,3-9,11,13,15-22H2,1-2H3,(H,34,35)/t24-,25-,26+,27-,29+/m0/s1.

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

2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(4-methoxybutanoyloxy)dodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 546.75 g/mol, XLogP of 6.12, 19 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-hydroxy-1-[(3S)-3-(4-methoxybutanoyloxy)dodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 155634700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).