(3aS,6aR)-3-[3-[(3aS,6aR)-3-(2-ethoxyethylamino)-5-hexadecyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]-2,3-dimethylbutan-2-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione

C46H81N3O10 — CID 126703908

IUPAC(3aS,6aR)-3-[3-[(3aS,6aR)-3-(2-ethoxyethylamino)-5-hexadecyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]-2,3-dimethylbutan-2-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)[C@@H]2C(NCCOCC)OC(C(C)(C)C(C)(C)C3OC(C)[C@@H]4C(=O)N(CCOCCOCCOC)C(=O)[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C46H81N3O10/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-48-43(52)36-37(44(48)53)40(47-24-27-55-10-2)59-39(36)46(6,7)45(4,5)38-35-34(33(3)58-38)41(50)49(42(35)51)26-28-56-31-32-57-30-29-54-8/h33-40,47H,9-32H2,1-8H3/t33?,34-,35-,36+,37-,38?,39?,40?/m0/s1
InChIKeyMHDREZNNRPMWMV-UEPJULENSA-N
MW836.16 g/mol
LogP6.54
Rot. Bonds32

About (3aS,6aR)-3-[3-[(3aS,6aR)-3-(2-ethoxyethylamino)-5-hexadecyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]-2,3-dimethylbutan-2-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione

(3aS,6aR)-3-[3-[(3aS,6aR)-3-(2-ethoxyethylamino)-5-hexadecyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]-2,3-dimethylbutan-2-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione (PubChem CID 126703908) has the molecular formula C46H81N3O10 and a molecular weight of 836.16 g/mol. Its IUPAC name is (3aS,6aR)-3-[3-[(3aS,6aR)-3-(2-ethoxyethylamino)-5-hexadecyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]-2,3-dimethylbutan-2-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-3-[3-[(3aS,6aR)-3-(2-ethoxyethylamino)-5-hexadecyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]-2,3-dimethylbutan-2-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
PubChem CID126703908
Molecular FormulaC46H81N3O10
Molecular Weight836.16 g/mol
Exact Mass835.59
IUPAC Name(3aS,6aR)-3-[3-[(3aS,6aR)-3-(2-ethoxyethylamino)-5-hexadecyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]-2,3-dimethylbutan-2-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)[C@@H]2C(NCCOCC)OC(C(C)(C)C(C)(C)C3OC(C)[C@@H]4C(=O)N(CCOCCOCCOC)C(=O)[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C46H81N3O10/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-48-43(52)36-37(44(48)53)40(47-24-27-55-10-2)59-39(36)46(6,7)45(4,5)38-35-34(33(3)58-38)41(50)49(42(35)51)26-28-56-31-32-57-30-29-54-8/h33-40,47H,9-32H2,1-8H3/t33?,34-,35-,36+,37-,38?,39?,40?/m0/s1
InChIKeyMHDREZNNRPMWMV-UEPJULENSA-N
XLogP6.54
TPSA142.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.16
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

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
2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 118457192
(3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11023214
(3aR,4S,7R,7aS)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 101369524
1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione
CID 58800399
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
(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
(3aS,4R,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 89448370
2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 137482807
N-[2-(2-methoxyethoxy)ethyl]dodecan-1-amine
CID 63492773
(3aR,6aS)-1,3-bis(ethenyl)-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
CID 122592455
3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane
CID 162192191

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[3-[(3aS,6aR)-3-(2-ethoxyethylamino)-5-hexadecyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]-2,3-dimethylbutan-2-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-3-[3-[(3aS,6aR)-3-(2-ethoxyethylamino)-5-hexadecyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]-2,3-dimethylbutan-2-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione (CID 126703908) is (3aS,6aR)-3-[3-[(3aS,6aR)-3-(2-ethoxyethylamino)-5-hexadecyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]-2,3-dimethylbutan-2-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-3-[3-[(3aS,6aR)-3-(2-ethoxyethylamino)-5-hexadecyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]-2,3-dimethylbutan-2-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-3-[3-[(3aS,6aR)-3-(2-ethoxyethylamino)-5-hexadecyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]-2,3-dimethylbutan-2-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione is CCCCCCCCCCCCCCCCN1C(=O)[C@@H]2C(NCCOCC)OC(C(C)(C)C(C)(C)C3OC(C)[C@@H]4C(=O)N(CCOCCOCCOC)C(=O)[C@H]34)[C@@H]2C1=O.
What is the InChIKey of (3aS,6aR)-3-[3-[(3aS,6aR)-3-(2-ethoxyethylamino)-5-hexadecyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]-2,3-dimethylbutan-2-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
The InChIKey is MHDREZNNRPMWMV-UEPJULENSA-N. The full InChI is InChI=1S/C46H81N3O10/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-48-43(52)36-37(44(48)53)40(47-24-27-55-10-2)59-39(36)46(6,7)45(4,5)38-35-34(33(3)58-38)41(50)49(42(35)51)26-28-56-31-32-57-30-29-54-8/h33-40,47H,9-32H2,1-8H3/t33?,34-,35-,36+,37-,38?,39?,40?/m0/s1.
What are the key properties of (3aS,6aR)-3-[3-[(3aS,6aR)-3-(2-ethoxyethylamino)-5-hexadecyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]-2,3-dimethylbutan-2-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-3-[3-[(3aS,6aR)-3-(2-ethoxyethylamino)-5-hexadecyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]-2,3-dimethylbutan-2-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione has a molecular weight of 836.16 g/mol, XLogP of 6.54, 32 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-[3-[(3aS,6aR)-3-(2-ethoxyethylamino)-5-hexadecyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]-2,3-dimethylbutan-2-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 126703908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).