3-[3-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-4-methoxyphenyl]propanoic acid;acetic acid

C20H29NO7 — CID 172910732

IUPAC3-[3-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-4-methoxyphenyl]propanoic acid;acetic acid
SMILESCC(=O)O.COc1ccc(CCC(=O)O)cc1O[C@@H]1C[C@@H]2CNC[C@@H]2CC1O
InChIInChI=1S/C18H25NO5.C2H4O2/c1-23-15-4-2-11(3-5-18(21)22)6-17(15)24-16-8-13-10-19-9-12(13)7-14(16)20;1-2(3)4/h2,4,6,12-14,16,19-20H,3,5,7-10H2,1H3,(H,21,22);1H3,(H,3,4)/t12-,13+,14?,16+;/m0./s1
InChIKeyRZSWEDAMBJIFLV-XMMQKOQRSA-N
MW395.45 g/mol
LogP1.54
Rot. Bonds6

About 3-[3-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-4-methoxyphenyl]propanoic acid;acetic acid

3-[3-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-4-methoxyphenyl]propanoic acid;acetic acid (PubChem CID 172910732) has the molecular formula C20H29NO7 and a molecular weight of 395.45 g/mol. Its IUPAC name is 3-[3-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-4-methoxyphenyl]propanoic acid;acetic acid.

Molecular Properties

Compound Name3-[3-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-4-methoxyphenyl]propanoic acid;acetic acid
PubChem CID172910732
Molecular FormulaC20H29NO7
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Name3-[3-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-4-methoxyphenyl]propanoic acid;acetic acid
SMILESCC(=O)O.COc1ccc(CCC(=O)O)cc1O[C@@H]1C[C@@H]2CNC[C@@H]2CC1O
InChIInChI=1S/C18H25NO5.C2H4O2/c1-23-15-4-2-11(3-5-18(21)22)6-17(15)24-16-8-13-10-19-9-12(13)7-14(16)20;1-2(3)4/h2,4,6,12-14,16,19-20H,3,5,7-10H2,1H3,(H,21,22);1H3,(H,3,4)/t12-,13+,14?,16+;/m0./s1
InChIKeyRZSWEDAMBJIFLV-XMMQKOQRSA-N
XLogP1.54
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[3-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-4-methoxyphenyl]propanoic acid;acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-4-methoxyphenyl]propanoic acid;acetic acid?
The IUPAC name of 3-[3-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-4-methoxyphenyl]propanoic acid;acetic acid (CID 172910732) is 3-[3-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-4-methoxyphenyl]propanoic acid;acetic acid.
What is the SMILES notation for 3-[3-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-4-methoxyphenyl]propanoic acid;acetic acid?
The canonical SMILES for 3-[3-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-4-methoxyphenyl]propanoic acid;acetic acid is CC(=O)O.COc1ccc(CCC(=O)O)cc1O[C@@H]1C[C@@H]2CNC[C@@H]2CC1O.
What is the InChIKey of 3-[3-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-4-methoxyphenyl]propanoic acid;acetic acid?
The InChIKey is RZSWEDAMBJIFLV-XMMQKOQRSA-N. The full InChI is InChI=1S/C18H25NO5.C2H4O2/c1-23-15-4-2-11(3-5-18(21)22)6-17(15)24-16-8-13-10-19-9-12(13)7-14(16)20;1-2(3)4/h2,4,6,12-14,16,19-20H,3,5,7-10H2,1H3,(H,21,22);1H3,(H,3,4)/t12-,13+,14?,16+;/m0./s1.
What are the key properties of 3-[3-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-4-methoxyphenyl]propanoic acid;acetic acid?
3-[3-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-4-methoxyphenyl]propanoic acid;acetic acid has a molecular weight of 395.45 g/mol, XLogP of 1.54, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-4-methoxyphenyl]propanoic acid;acetic acid is sourced from PubChem (CID 172910732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).