2-[[(1S,3aR,9aR)-2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

C29H44O7 — CID 177223240

About 2-[[(1S,3aR,9aR)-2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

2-[[(1S,3aR,9aR)-2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 177223240) has the molecular formula C29H44O7 and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-[[(1S,3aR,9aR)-2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(1S,3aR,9aR)-2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• PubChem CID: 177223240
• Molecular Formula: C29H44O7
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.31
• IUPAC Name: 2-[[(1S,3aR,9aR)-2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• SMILES: CCCCCCCC[C@@H]1C(OC2CC(O)CC(CO)O2)C[C@H]2Cc3c(cccc3OCC(=O)O)C[C@H]21
• InChI: InChI=1S/C29H44O7/c1-2-3-4-5-6-7-10-23-24-12-19-9-8-11-26(34-18-28(32)33)25(19)13-20(24)14-27(23)36-29-16-21(31)15-22(17-30)35-29/h8-9,11,20-24,27,29-31H,2-7,10,12-18H2,1H3,(H,32,33)/t20-,21?,22?,23+,24-,27?,29?/m1/s1
• InChIKey: INFBPJLFQNFZCZ-HERGLRLSSA-N
• XLogP: 4.49
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
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-[[(1S,3aR,9aR)-2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The IUPAC name of 2-[[(1S,3aR,9aR)-2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 177223240) is 2-[[(1S,3aR,9aR)-2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[(1S,3aR,9aR)-2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The canonical SMILES for 2-[[(1S,3aR,9aR)-2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CCCCCCCC[C@@H]1C(OC2CC(O)CC(CO)O2)C[C@H]2Cc3c(cccc3OCC(=O)O)C[C@H]21.

What is the InChIKey of 2-[[(1S,3aR,9aR)-2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The InChIKey is INFBPJLFQNFZCZ-HERGLRLSSA-N. The full InChI is InChI=1S/C29H44O7/c1-2-3-4-5-6-7-10-23-24-12-19-9-8-11-26(34-18-28(32)33)25(19)13-20(24)14-27(23)36-29-16-21(31)15-22(17-30)35-29/h8-9,11,20-24,27,29-31H,2-7,10,12-18H2,1H3,(H,32,33)/t20-,21?,22?,23+,24-,27?,29?/m1/s1.

What are the key properties of 2-[[(1S,3aR,9aR)-2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

2-[[(1S,3aR,9aR)-2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 504.66 g/mol, XLogP of 4.49, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,3aR,9aR)-2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 177223240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).