2-[[(2R)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;propan-2-yl acetate

C29H46O6 — CID 156644881

About 2-[[(2R)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;propan-2-yl acetate

2-[[(2R)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;propan-2-yl acetate (PubChem CID 156644881) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is 2-[[(2R)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;propan-2-yl acetate.

Molecular Properties

• Compound Name: 2-[[(2R)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;propan-2-yl acetate
• PubChem CID: 156644881
• Molecular Formula: C29H46O6
• Molecular Weight: 490.68 g/mol
• Exact Mass: 490.33
• IUPAC Name: 2-[[(2R)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;propan-2-yl acetate
• SMILES: CC(=O)OC(C)C.CCCCCC(C)CCC1C2Cc3cccc(OCC(=O)O)c3CC2C[C@H]1O
• InChI: InChI=1S/C24H36O4.C5H10O2/c1-3-4-5-7-16(2)10-11-19-20-12-17-8-6-9-23(28-15-24(26)27)21(17)13-18(20)14-22(19)25;1-4(2)7-5(3)6/h6,8-9,16,18-20,22,25H,3-5,7,10-15H2,1-2H3,(H,26,27);4H,1-3H3/t16?,18?,19?,20?,22-;/m1./s1
• InChIKey: DHCQVJCDFYDZNS-NMEVVUEVSA-N
• XLogP: 5.82
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;propan-2-yl acetate?

The IUPAC name of 2-[[(2R)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;propan-2-yl acetate (CID 156644881) is 2-[[(2R)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;propan-2-yl acetate.

What is the SMILES notation for 2-[[(2R)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;propan-2-yl acetate?

The canonical SMILES for 2-[[(2R)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;propan-2-yl acetate is CC(=O)OC(C)C.CCCCCC(C)CCC1C2Cc3cccc(OCC(=O)O)c3CC2C[C@H]1O.

What is the InChIKey of 2-[[(2R)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;propan-2-yl acetate?

The InChIKey is DHCQVJCDFYDZNS-NMEVVUEVSA-N. The full InChI is InChI=1S/C24H36O4.C5H10O2/c1-3-4-5-7-16(2)10-11-19-20-12-17-8-6-9-23(28-15-24(26)27)21(17)13-18(20)14-22(19)25;1-4(2)7-5(3)6/h6,8-9,16,18-20,22,25H,3-5,7,10-15H2,1-2H3,(H,26,27);4H,1-3H3/t16?,18?,19?,20?,22-;/m1./s1.

What are the key properties of 2-[[(2R)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;propan-2-yl acetate?

2-[[(2R)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;propan-2-yl acetate has a molecular weight of 490.68 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;propan-2-yl acetate is sourced from PubChem (CID 156644881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).