tert-butyl (3aS)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C36H44N2O5 — CID 138493153

IUPACtert-butyl (3aS)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(CCOc3ccc(/C(=C(/CCCO)c4ccccc4)c4ccc(O)cc4)cc3)C[C@H]2C1
InChIInChI=1S/C36H44N2O5/c1-36(2,3)43-35(41)38-24-29-22-37(23-30(29)25-38)19-21-42-32-17-13-28(14-18-32)34(27-11-15-31(40)16-12-27)33(10-7-20-39)26-8-5-4-6-9-26/h4-6,8-9,11-18,29-30,39-40H,7,10,19-25H2,1-3H3/b34-33-/t29-,30?/m0/s1
InChIKeyAOQHDUJPVUWFKQ-CZMLNUPUSA-N
MW584.76 g/mol
LogP6.30
Rot. Bonds10

About tert-butyl (3aS)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl (3aS)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 138493153) has the molecular formula C36H44N2O5 and a molecular weight of 584.76 g/mol. Its IUPAC name is tert-butyl (3aS)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID138493153
Molecular FormulaC36H44N2O5
Molecular Weight584.76 g/mol
Exact Mass584.33
IUPAC Nametert-butyl (3aS)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(CCOc3ccc(/C(=C(/CCCO)c4ccccc4)c4ccc(O)cc4)cc3)C[C@H]2C1
InChIInChI=1S/C36H44N2O5/c1-36(2,3)43-35(41)38-24-29-22-37(23-30(29)25-38)19-21-42-32-17-13-28(14-18-32)34(27-11-15-31(40)16-12-27)33(10-7-20-39)26-8-5-4-6-9-26/h4-6,8-9,11-18,29-30,39-40H,7,10,19-25H2,1-3H3/b34-33-/t29-,30?/m0/s1
InChIKeyAOQHDUJPVUWFKQ-CZMLNUPUSA-N
XLogP6.30
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3aS)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride
CID 162651623
4-[(Z)-5-hydroxy-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
CID 138493073
4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
CID 138493175
(E)-5-(4-bromophenyl)-5-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-4-phenylpent-4-en-1-ol;(E)-5-(4-bromophenyl)-4-phenyl-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]pent-4-en-1-ol;tert-butyl 4-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate
CID 158089218
4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
CID 138493021
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
CID 138493051
4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride
CID 162670575
(E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol;4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
CID 160883148
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923
tert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 121266750
4-[(Z)-4-chloro-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol
CID 166948738

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 138493153) is tert-butyl (3aS)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2CN(CCOc3ccc(/C(=C(/CCCO)c4ccccc4)c4ccc(O)cc4)cc3)C[C@H]2C1.
What is the InChIKey of tert-butyl (3aS)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is AOQHDUJPVUWFKQ-CZMLNUPUSA-N. The full InChI is InChI=1S/C36H44N2O5/c1-36(2,3)43-35(41)38-24-29-22-37(23-30(29)25-38)19-21-42-32-17-13-28(14-18-32)34(27-11-15-31(40)16-12-27)33(10-7-20-39)26-8-5-4-6-9-26/h4-6,8-9,11-18,29-30,39-40H,7,10,19-25H2,1-3H3/b34-33-/t29-,30?/m0/s1.
What are the key properties of tert-butyl (3aS)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl (3aS)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 584.76 g/mol, XLogP of 6.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 138493153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).