(3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C25H29NO4 — CID 129376735

IUPAC(3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc([C@H](OC[C@H](O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c2ccccc2)cc1
InChIInChI=1S/C25H29NO4/c1-17-11-13-19(14-12-17)23(18-7-3-2-4-8-18)30-16-20(27)15-26-24(28)21-9-5-6-10-22(21)25(26)29/h2-4,7-8,11-14,20-23,27H,5-6,9-10,15-16H2,1H3/t20-,21+,22+,23-/m1/s1
InChIKeyHFWMXKVGRHBIRZ-WZYRSQIMSA-N
MW407.51 g/mol
LogP3.64
Rot. Bonds7

About (3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 129376735) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is (3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID129376735
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name(3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc([C@H](OC[C@H](O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c2ccccc2)cc1
InChIInChI=1S/C25H29NO4/c1-17-11-13-19(14-12-17)23(18-7-3-2-4-8-18)30-16-20(27)15-26-24(28)21-9-5-6-10-22(21)25(26)29/h2-4,7-8,11-14,20-23,27H,5-6,9-10,15-16H2,1H3/t20-,21+,22+,23-/m1/s1
InChIKeyHFWMXKVGRHBIRZ-WZYRSQIMSA-N
XLogP3.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione
CID 31563617
(5S)-5-butyl-3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-5-methylimidazolidine-2,4-dione
CID 98678800
(2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
CID 2087372
(3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124739699
3-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 16566048
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 18087043
(3aR,7aS)-2-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98130405
(3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124744093
2-[(2R)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 31579899
(2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 7934702
6-[(2S)-2-hydroxy-3-[(S)-(4-methylphenyl)-phenylmethoxy]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 52858620
(3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51642295

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 129376735) is (3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc([C@H](OC[C@H](O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c2ccccc2)cc1.
What is the InChIKey of (3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is HFWMXKVGRHBIRZ-WZYRSQIMSA-N. The full InChI is InChI=1S/C25H29NO4/c1-17-11-13-19(14-12-17)23(18-7-3-2-4-8-18)30-16-20(27)15-26-24(28)21-9-5-6-10-22(21)25(26)29/h2-4,7-8,11-14,20-23,27H,5-6,9-10,15-16H2,1H3/t20-,21+,22+,23-/m1/s1.
What are the key properties of (3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 407.51 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 129376735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).