(3aR,6aS)-3-[2-[(3aR,6aS)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dioxo-3-(2-phenylethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethyl]-1-pentyl-5-phenyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione

C40H52N2O9 — CID 118552719

IUPAC(3aR,6aS)-3-[2-[(3aR,6aS)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dioxo-3-(2-phenylethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethyl]-1-pentyl-5-phenyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
SMILESCCCCCC1OC(CCC2OC(CCc3ccccc3)[C@@H]3C(=O)N(CCOCCOCCOC)C(=O)[C@H]23)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C40H52N2O9/c1-3-4-7-16-29-35-36(40(46)42(39(35)45)28-14-10-6-11-15-28)32(50-29)20-19-31-34-33(30(51-31)18-17-27-12-8-5-9-13-27)37(43)41(38(34)44)21-22-48-25-26-49-24-23-47-2/h5-6,8-15,29-36H,3-4,7,16-26H2,1-2H3/t29?,30?,31?,32?,33-,34+,35+,36-/m0/s1
InChIKeyRNPISMGZIHNWLL-JSXMXECISA-N
MW704.86 g/mol
LogP4.60
Rot. Bonds20

About (3aR,6aS)-3-[2-[(3aR,6aS)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dioxo-3-(2-phenylethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethyl]-1-pentyl-5-phenyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-3-[2-[(3aR,6aS)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dioxo-3-(2-phenylethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethyl]-1-pentyl-5-phenyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione (PubChem CID 118552719) has the molecular formula C40H52N2O9 and a molecular weight of 704.86 g/mol. Its IUPAC name is (3aR,6aS)-3-[2-[(3aR,6aS)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dioxo-3-(2-phenylethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethyl]-1-pentyl-5-phenyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-3-[2-[(3aR,6aS)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dioxo-3-(2-phenylethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethyl]-1-pentyl-5-phenyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
PubChem CID118552719
Molecular FormulaC40H52N2O9
Molecular Weight704.86 g/mol
Exact Mass704.37
IUPAC Name(3aR,6aS)-3-[2-[(3aR,6aS)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dioxo-3-(2-phenylethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethyl]-1-pentyl-5-phenyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
SMILESCCCCCC1OC(CCC2OC(CCc3ccccc3)[C@@H]3C(=O)N(CCOCCOCCOC)C(=O)[C@H]23)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C40H52N2O9/c1-3-4-7-16-29-35-36(40(46)42(39(35)45)28-14-10-6-11-15-28)32(50-29)20-19-31-34-33(30(51-31)18-17-27-12-8-5-9-13-27)37(43)41(38(34)44)21-22-48-25-26-49-24-23-47-2/h5-6,8-15,29-36H,3-4,7,16-26H2,1-2H3/t29?,30?,31?,32?,33-,34+,35+,36-/m0/s1
InChIKeyRNPISMGZIHNWLL-JSXMXECISA-N
XLogP4.60
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.86
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-3-[2-[(3aR,6aS)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dioxo-3-(2-phenylethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethyl]-1-pentyl-5-phenyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione with MolForge

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Related Compounds

2-(2-methoxyethoxy)ethylbenzene
CID 21135488
4,6-bis(ethenyl)-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane;pentane
CID 145016607
1-(2-dodecoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 21131332
(2R,3R)-2-(methoxymethyl)-3-(2-phenylethyl)oxirane
CID 131860879
3-decoxypropylbenzene
CID 150065328
(3aS,4S,7S,7aR)-2-(4-pentoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 163140584
2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 137482807
2-pentoxyethylbenzene
CID 3022447
(15R,19R)-17-(2-methoxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2049049
2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-(4-methoxybutyl)pyrrole-2,5-dione;methoxymethane;1-methoxypentane
CID 159619974
benzyl 3-(3-tridecyloxiran-2-yl)propanoate
CID 101301212
(3S,3aS,6aS)-2-(3,4-dichlorophenyl)-3-hexyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98073561

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-[2-[(3aR,6aS)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dioxo-3-(2-phenylethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethyl]-1-pentyl-5-phenyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-3-[2-[(3aR,6aS)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dioxo-3-(2-phenylethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethyl]-1-pentyl-5-phenyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione (CID 118552719) is (3aR,6aS)-3-[2-[(3aR,6aS)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dioxo-3-(2-phenylethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethyl]-1-pentyl-5-phenyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-3-[2-[(3aR,6aS)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dioxo-3-(2-phenylethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethyl]-1-pentyl-5-phenyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-3-[2-[(3aR,6aS)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dioxo-3-(2-phenylethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethyl]-1-pentyl-5-phenyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione is CCCCCC1OC(CCC2OC(CCc3ccccc3)[C@@H]3C(=O)N(CCOCCOCCOC)C(=O)[C@H]23)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of (3aR,6aS)-3-[2-[(3aR,6aS)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dioxo-3-(2-phenylethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethyl]-1-pentyl-5-phenyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
The InChIKey is RNPISMGZIHNWLL-JSXMXECISA-N. The full InChI is InChI=1S/C40H52N2O9/c1-3-4-7-16-29-35-36(40(46)42(39(35)45)28-14-10-6-11-15-28)32(50-29)20-19-31-34-33(30(51-31)18-17-27-12-8-5-9-13-27)37(43)41(38(34)44)21-22-48-25-26-49-24-23-47-2/h5-6,8-15,29-36H,3-4,7,16-26H2,1-2H3/t29?,30?,31?,32?,33-,34+,35+,36-/m0/s1.
What are the key properties of (3aR,6aS)-3-[2-[(3aR,6aS)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dioxo-3-(2-phenylethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethyl]-1-pentyl-5-phenyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-3-[2-[(3aR,6aS)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dioxo-3-(2-phenylethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethyl]-1-pentyl-5-phenyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione has a molecular weight of 704.86 g/mol, XLogP of 4.60, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-[2-[(3aR,6aS)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dioxo-3-(2-phenylethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethyl]-1-pentyl-5-phenyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 118552719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).