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

C21H28O7 — CID 138487132

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

2-[[(1R,2R,3aS,9aS)-1-(3-ethoxycarbonyloxypropyl)-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 138487132) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-1-(3-ethoxycarbonyloxypropyl)-2-hydroxy-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-(3-ethoxycarbonyloxypropyl)-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• PubChem CID: 138487132
• Molecular Formula: C21H28O7
• Molecular Weight: 392.45 g/mol
• Exact Mass: 392.18
• IUPAC Name: 2-[[(1R,2R,3aS,9aS)-1-(3-ethoxycarbonyloxypropyl)-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• SMILES: CCOC(=O)OCCC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O
• InChI: InChI=1S/C21H28O7/c1-2-26-21(25)27-8-4-6-15-16-9-13-5-3-7-19(28-12-20(23)24)17(13)10-14(16)11-18(15)22/h3,5,7,14-16,18,22H,2,4,6,8-12H2,1H3,(H,23,24)/t14-,15+,16-,18+/m0/s1
• InChIKey: DYXSGDJVDBBUSV-UIBIWLFHSA-N
• XLogP: 2.82
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• 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	2.82
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-(3-ethoxycarbonyloxypropyl)-2-hydroxy-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-(3-ethoxycarbonyloxypropyl)-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 138487132) is 2-[[(1R,2R,3aS,9aS)-1-(3-ethoxycarbonyloxypropyl)-2-hydroxy-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-(3-ethoxycarbonyloxypropyl)-2-hydroxy-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-(3-ethoxycarbonyloxypropyl)-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CCOC(=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)-1-(3-ethoxycarbonyloxypropyl)-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The InChIKey is DYXSGDJVDBBUSV-UIBIWLFHSA-N. The full InChI is InChI=1S/C21H28O7/c1-2-26-21(25)27-8-4-6-15-16-9-13-5-3-7-19(28-12-20(23)24)17(13)10-14(16)11-18(15)22/h3,5,7,14-16,18,22H,2,4,6,8-12H2,1H3,(H,23,24)/t14-,15+,16-,18+/m0/s1.

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

2-[[(1R,2R,3aS,9aS)-1-(3-ethoxycarbonyloxypropyl)-2-hydroxy-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 2.82, 8 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-(3-ethoxycarbonyloxypropyl)-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 138487132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).