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

C33H50O7 — CID 155634675

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

2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxydodecyl]-2-(oxane-4-carbonyloxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 155634675) has the molecular formula C33H50O7 and a molecular weight of 558.76 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxydodecyl]-2-(oxane-4-carbonyloxy)-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)-1-[(3S)-3-hydroxydodecyl]-2-(oxane-4-carbonyloxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• PubChem CID: 155634675
• Molecular Formula: C33H50O7
• Molecular Weight: 558.76 g/mol
• Exact Mass: 558.36
• IUPAC Name: 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxydodecyl]-2-(oxane-4-carbonyloxy)-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)C1CCOCC1
• InChI: InChI=1S/C33H50O7/c1-2-3-4-5-6-7-8-11-26(34)13-14-27-28-19-24-10-9-12-30(39-22-32(35)36)29(24)20-25(28)21-31(27)40-33(37)23-15-17-38-18-16-23/h9-10,12,23,25-28,31,34H,2-8,11,13-22H2,1H3,(H,35,36)/t25-,26-,27+,28-,31+/m0/s1
• InChIKey: IHIMZNICHABPDE-PVMGMHGFSA-N
• XLogP: 6.12
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.76
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)-1-[(3S)-3-hydroxydodecyl]-2-(oxane-4-carbonyloxy)-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)-1-[(3S)-3-hydroxydodecyl]-2-(oxane-4-carbonyloxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 155634675) is 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxydodecyl]-2-(oxane-4-carbonyloxy)-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)-1-[(3S)-3-hydroxydodecyl]-2-(oxane-4-carbonyloxy)-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)-1-[(3S)-3-hydroxydodecyl]-2-(oxane-4-carbonyloxy)-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)C1CCOCC1.

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

The InChIKey is IHIMZNICHABPDE-PVMGMHGFSA-N. The full InChI is InChI=1S/C33H50O7/c1-2-3-4-5-6-7-8-11-26(34)13-14-27-28-19-24-10-9-12-30(39-22-32(35)36)29(24)20-25(28)21-31(27)40-33(37)23-15-17-38-18-16-23/h9-10,12,23,25-28,31,34H,2-8,11,13-22H2,1H3,(H,35,36)/t25-,26-,27+,28-,31+/m0/s1.

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

2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxydodecyl]-2-(oxane-4-carbonyloxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 558.76 g/mol, XLogP of 6.12, 16 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)-1-[(3S)-3-hydroxydodecyl]-2-(oxane-4-carbonyloxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 155634675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).