(3aR,4S,7aR)-2-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C22H27NO3 — CID 51597284

IUPAC(3aR,4S,7aR)-2-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCOc1ccccc1[C@]1(O)CCC[C@H]2CN(Cc3cccc(O)c3)C[C@@H]21
InChIInChI=1S/C22H27NO3/c1-26-21-10-3-2-9-19(21)22(25)11-5-7-17-14-23(15-20(17)22)13-16-6-4-8-18(24)12-16/h2-4,6,8-10,12,17,20,24-25H,5,7,11,13-15H2,1H3/t17-,20-,22+/m0/s1
InChIKeyLZHQUJSFDRRAFA-RBDMOPTHSA-N
MW353.46 g/mol
LogP3.52
Rot. Bonds4

About (3aR,4S,7aR)-2-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aR,4S,7aR)-2-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 51597284) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (3aR,4S,7aR)-2-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aR,4S,7aR)-2-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID51597284
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(3aR,4S,7aR)-2-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCOc1ccccc1[C@]1(O)CCC[C@H]2CN(Cc3cccc(O)c3)C[C@@H]21
InChIInChI=1S/C22H27NO3/c1-26-21-10-3-2-9-19(21)22(25)11-5-7-17-14-23(15-20(17)22)13-16-6-4-8-18(24)12-16/h2-4,6,8-10,12,17,20,24-25H,5,7,11,13-15H2,1H3/t17-,20-,22+/m0/s1
InChIKeyLZHQUJSFDRRAFA-RBDMOPTHSA-N
XLogP3.52
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46961088
(3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 124798596
4-(4-fluorophenyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46961090
(3aS,4S,6aR)-2-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92598050
(3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 162626778
5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid
CID 163305071
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methoxyphenol
CID 82982928
(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 95852248
2-methoxy-1-(2-methoxyphenyl)cyclohexan-1-ol
CID 106873696
4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 46953561
N-[4-[[(3aS,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]phenyl]acetamide
CID 95801381
3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol
CID 51635899

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aR)-2-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aR,4S,7aR)-2-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 51597284) is (3aR,4S,7aR)-2-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aR,4S,7aR)-2-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aR,4S,7aR)-2-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is COc1ccccc1[C@]1(O)CCC[C@H]2CN(Cc3cccc(O)c3)C[C@@H]21.
What is the InChIKey of (3aR,4S,7aR)-2-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is LZHQUJSFDRRAFA-RBDMOPTHSA-N. The full InChI is InChI=1S/C22H27NO3/c1-26-21-10-3-2-9-19(21)22(25)11-5-7-17-14-23(15-20(17)22)13-16-6-4-8-18(24)12-16/h2-4,6,8-10,12,17,20,24-25H,5,7,11,13-15H2,1H3/t17-,20-,22+/m0/s1.
What are the key properties of (3aR,4S,7aR)-2-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aR,4S,7aR)-2-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 353.46 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aR)-2-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 51597284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).