(3aS,4S,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2S)-2-hydroxy-2-phenylethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C27H31NO5 — CID 102488509

IUPAC(3aS,4S,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2S)-2-hydroxy-2-phenylethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(CCN2C(=O)[C@H]3[C@@H](C[C@H](O)c4ccccc4)C=C(C)C[C@H]3C2=O)cc1OC
InChIInChI=1S/C27H31NO5/c1-17-13-20(16-22(29)19-7-5-4-6-8-19)25-21(14-17)26(30)28(27(25)31)12-11-18-9-10-23(32-2)24(15-18)33-3/h4-10,13,15,20-22,25,29H,11-12,14,16H2,1-3H3/t20-,21-,22+,25+/m1/s1
InChIKeyRRDYNXOTEGSTKC-APDHKMKFSA-N
MW449.55 g/mol
LogP3.94
Rot. Bonds8

About (3aS,4S,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2S)-2-hydroxy-2-phenylethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4S,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2S)-2-hydroxy-2-phenylethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 102488509) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (3aS,4S,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2S)-2-hydroxy-2-phenylethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2S)-2-hydroxy-2-phenylethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID102488509
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name(3aS,4S,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2S)-2-hydroxy-2-phenylethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(CCN2C(=O)[C@H]3[C@@H](C[C@H](O)c4ccccc4)C=C(C)C[C@H]3C2=O)cc1OC
InChIInChI=1S/C27H31NO5/c1-17-13-20(16-22(29)19-7-5-4-6-8-19)25-21(14-17)26(30)28(27(25)31)12-11-18-9-10-23(32-2)24(15-18)33-3/h4-10,13,15,20-22,25,29H,11-12,14,16H2,1-3H3/t20-,21-,22+,25+/m1/s1
InChIKeyRRDYNXOTEGSTKC-APDHKMKFSA-N
XLogP3.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 1119999
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
(2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 92531936
(1R,2S,6R,7S)-4-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7238061
(1R,2R,6R,7R)-4-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98170976
(3aS,4S,7R,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 7273412
(3S,3aR,6aR)-3-cyclohexyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98703956
(15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1036690
(E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-diphenylethyl)pyrrolidine
CID 22909594
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trimethylsilyloxy)pyrrolidine-2,5-dione
CID 11236001
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2254425
(1R,2R,6S,7R,8S,12S)-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylic acid
CID 18390684

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2S)-2-hydroxy-2-phenylethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2S)-2-hydroxy-2-phenylethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 102488509) is (3aS,4S,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2S)-2-hydroxy-2-phenylethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2S)-2-hydroxy-2-phenylethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2S)-2-hydroxy-2-phenylethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(CCN2C(=O)[C@H]3[C@@H](C[C@H](O)c4ccccc4)C=C(C)C[C@H]3C2=O)cc1OC.
What is the InChIKey of (3aS,4S,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2S)-2-hydroxy-2-phenylethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RRDYNXOTEGSTKC-APDHKMKFSA-N. The full InChI is InChI=1S/C27H31NO5/c1-17-13-20(16-22(29)19-7-5-4-6-8-19)25-21(14-17)26(30)28(27(25)31)12-11-18-9-10-23(32-2)24(15-18)33-3/h4-10,13,15,20-22,25,29H,11-12,14,16H2,1-3H3/t20-,21-,22+,25+/m1/s1.
What are the key properties of (3aS,4S,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2S)-2-hydroxy-2-phenylethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4S,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2S)-2-hydroxy-2-phenylethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 449.55 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2S)-2-hydroxy-2-phenylethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 102488509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).