(3aS,6aR)-1-[(E)-2-[(3aS,6aR)-3-[2-ethoxy-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-1-yl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione

C36H29F17O9S — CID 122593179

IUPAC(3aS,6aR)-1-[(E)-2-[(3aS,6aR)-3-[2-ethoxy-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-1-yl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione
SMILESCCOCC(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1OC(/C=C/C2OC(/C=C\c3ccccc3)[C@H]3C(=O)OC(=O)[C@@H]23)[C@@H]2C(=O)OC(=O)[C@H]12
InChIInChI=1S/C36H29F17O9S/c1-2-58-14-19(63-13-12-29(37,38)30(39,40)31(41,42)32(43,44)33(45,46)34(47,48)35(49,50)36(51,52)53)24-23-22(27(56)62-28(23)57)18(60-24)11-10-17-21-20(25(54)61-26(21)55)16(59-17)9-8-15-6-4-3-5-7-15/h3-11,16-24H,2,12-14H2,1H3/b9-8-,11-10+/t16?,17?,18?,19?,20-,21+,22+,23+,24?/m1/s1
InChIKeyNDSDDFHIPNTMNG-RBKDXTLZSA-N
MW960.65 g/mol
LogP7.96
Rot. Bonds18

About (3aS,6aR)-1-[(E)-2-[(3aS,6aR)-3-[2-ethoxy-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-1-yl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione

(3aS,6aR)-1-[(E)-2-[(3aS,6aR)-3-[2-ethoxy-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-1-yl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione (PubChem CID 122593179) has the molecular formula C36H29F17O9S and a molecular weight of 960.65 g/mol. Its IUPAC name is (3aS,6aR)-1-[(E)-2-[(3aS,6aR)-3-[2-ethoxy-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-1-yl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-1-[(E)-2-[(3aS,6aR)-3-[2-ethoxy-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-1-yl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione
PubChem CID122593179
Molecular FormulaC36H29F17O9S
Molecular Weight960.65 g/mol
Exact Mass960.13
IUPAC Name(3aS,6aR)-1-[(E)-2-[(3aS,6aR)-3-[2-ethoxy-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-1-yl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione
SMILESCCOCC(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1OC(/C=C/C2OC(/C=C\c3ccccc3)[C@H]3C(=O)OC(=O)[C@@H]23)[C@@H]2C(=O)OC(=O)[C@H]12
InChIInChI=1S/C36H29F17O9S/c1-2-58-14-19(63-13-12-29(37,38)30(39,40)31(41,42)32(43,44)33(45,46)34(47,48)35(49,50)36(51,52)53)24-23-22(27(56)62-28(23)57)18(60-24)11-10-17-21-20(25(54)61-26(21)55)16(59-17)9-8-15-6-4-3-5-7-15/h3-11,16-24H,2,12-14H2,1H3/b9-8-,11-10+/t16?,17?,18?,19?,20-,21+,22+,23+,24?/m1/s1
InChIKeyNDSDDFHIPNTMNG-RBKDXTLZSA-N
XLogP7.96
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.65
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (3aS,6aR)-1-[(E)-2-[(3aS,6aR)-3-[2-ethoxy-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-1-yl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-[(E)-2-[(3aS,6aR)-3-[2-ethoxy-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-1-yl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione?
The IUPAC name of (3aS,6aR)-1-[(E)-2-[(3aS,6aR)-3-[2-ethoxy-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-1-yl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione (CID 122593179) is (3aS,6aR)-1-[(E)-2-[(3aS,6aR)-3-[2-ethoxy-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-1-yl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione.
What is the SMILES notation for (3aS,6aR)-1-[(E)-2-[(3aS,6aR)-3-[2-ethoxy-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-1-yl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione?
The canonical SMILES for (3aS,6aR)-1-[(E)-2-[(3aS,6aR)-3-[2-ethoxy-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-1-yl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione is CCOCC(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1OC(/C=C/C2OC(/C=C\c3ccccc3)[C@H]3C(=O)OC(=O)[C@@H]23)[C@@H]2C(=O)OC(=O)[C@H]12.
What is the InChIKey of (3aS,6aR)-1-[(E)-2-[(3aS,6aR)-3-[2-ethoxy-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-1-yl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione?
The InChIKey is NDSDDFHIPNTMNG-RBKDXTLZSA-N. The full InChI is InChI=1S/C36H29F17O9S/c1-2-58-14-19(63-13-12-29(37,38)30(39,40)31(41,42)32(43,44)33(45,46)34(47,48)35(49,50)36(51,52)53)24-23-22(27(56)62-28(23)57)18(60-24)11-10-17-21-20(25(54)61-26(21)55)16(59-17)9-8-15-6-4-3-5-7-15/h3-11,16-24H,2,12-14H2,1H3/b9-8-,11-10+/t16?,17?,18?,19?,20-,21+,22+,23+,24?/m1/s1.
What are the key properties of (3aS,6aR)-1-[(E)-2-[(3aS,6aR)-3-[2-ethoxy-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-1-yl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione?
(3aS,6aR)-1-[(E)-2-[(3aS,6aR)-3-[2-ethoxy-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-1-yl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione has a molecular weight of 960.65 g/mol, XLogP of 7.96, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-[(E)-2-[(3aS,6aR)-3-[2-ethoxy-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-1-yl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione is sourced from PubChem (CID 122593179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).