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

C21H28O7 — CID 138487180

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

2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[3-[(2R)-2-hydroxypropanoyl]oxypropyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 138487180) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[3-[(2R)-2-hydroxypropanoyl]oxypropyl]-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-[3-[(2R)-2-hydroxypropanoyl]oxypropyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• PubChem CID: 138487180
• Molecular Formula: C21H28O7
• Molecular Weight: 392.45 g/mol
• Exact Mass: 392.18
• IUPAC Name: 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[3-[(2R)-2-hydroxypropanoyl]oxypropyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• SMILES: C[C@@H](O)C(=O)OCCC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O
• InChI: InChI=1S/C21H28O7/c1-12(22)21(26)27-7-3-5-15-16-8-13-4-2-6-19(28-11-20(24)25)17(13)9-14(16)10-18(15)23/h2,4,6,12,14-16,18,22-23H,3,5,7-11H2,1H3,(H,24,25)/t12-,14+,15-,16+,18-/m1/s1
• InChIKey: DNPMMADVAOHWFK-JLPXDJIOSA-N
• XLogP: 1.57
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.45
LogP ≤ 5	1.57
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-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[3-[(2R)-2-hydroxypropanoyl]oxypropyl]-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-[3-[(2R)-2-hydroxypropanoyl]oxypropyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 138487180) is 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[3-[(2R)-2-hydroxypropanoyl]oxypropyl]-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-[3-[(2R)-2-hydroxypropanoyl]oxypropyl]-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-[3-[(2R)-2-hydroxypropanoyl]oxypropyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is C[C@@H](O)C(=O)OCCC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.

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

The InChIKey is DNPMMADVAOHWFK-JLPXDJIOSA-N. The full InChI is InChI=1S/C21H28O7/c1-12(22)21(26)27-7-3-5-15-16-8-13-4-2-6-19(28-11-20(24)25)17(13)9-14(16)10-18(15)23/h2,4,6,12,14-16,18,22-23H,3,5,7-11H2,1H3,(H,24,25)/t12-,14+,15-,16+,18-/m1/s1.

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

2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[3-[(2R)-2-hydroxypropanoyl]oxypropyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 392.45 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 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-[3-[(2R)-2-hydroxypropanoyl]oxypropyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 138487180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).