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

C16H21NO5 — CID 172670646

IUPAC4-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1O[C@@H]1C[C@@H]2CNC[C@@H]2C[C@H]1O
InChIInChI=1S/C16H21NO5/c1-21-15-5-9(16(19)20)2-3-13(15)22-14-6-11-8-17-7-10(11)4-12(14)18/h2-3,5,10-12,14,17-18H,4,6-8H2,1H3,(H,19,20)/t10-,11+,12+,14+/m0/s1
InChIKeyXETUTNOLCLEFLL-FMCLSXCISA-N
MW307.35 g/mol
LogP1.13
Rot. Bonds4

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

4-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-3-methoxybenzoic acid (PubChem CID 172670646) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-3-methoxybenzoic acid
PubChem CID172670646
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name4-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1O[C@@H]1C[C@@H]2CNC[C@@H]2C[C@H]1O
InChIInChI=1S/C16H21NO5/c1-21-15-5-9(16(19)20)2-3-13(15)22-14-6-11-8-17-7-10(11)4-12(14)18/h2-3,5,10-12,14,17-18H,4,6-8H2,1H3,(H,19,20)/t10-,11+,12+,14+/m0/s1
InChIKeyXETUTNOLCLEFLL-FMCLSXCISA-N
XLogP1.13
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
(3aR,5R,6R,7aS)-6-(2-chloro-4-methoxyphenoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol
CID 172669514
4-methoxy-3-piperidin-4-yloxybenzoic acid
CID 117053793
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-(2-ethylcyclohexyl)oxy-3-methoxybenzoic acid
CID 63862114
4-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yloxy)benzoic acid
CID 54542362
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
3-methoxy-4-(thian-4-yloxy)benzoic acid
CID 117424675
3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592
3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid
CID 117433322
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzoic acid
CID 54914913
3-methoxy-4-(piperidin-4-ylmethoxy)benzoic acid
CID 117053439

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-3-methoxybenzoic acid?
The IUPAC name of 4-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-3-methoxybenzoic acid (CID 172670646) is 4-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1O[C@@H]1C[C@@H]2CNC[C@@H]2C[C@H]1O.
What is the InChIKey of 4-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-3-methoxybenzoic acid?
The InChIKey is XETUTNOLCLEFLL-FMCLSXCISA-N. The full InChI is InChI=1S/C16H21NO5/c1-21-15-5-9(16(19)20)2-3-13(15)22-14-6-11-8-17-7-10(11)4-12(14)18/h2-3,5,10-12,14,17-18H,4,6-8H2,1H3,(H,19,20)/t10-,11+,12+,14+/m0/s1.
What are the key properties of 4-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-3-methoxybenzoic acid?
4-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-3-methoxybenzoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-3-methoxybenzoic acid is sourced from PubChem (CID 172670646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).