(3aR,6aS)-1-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione;bis(dimethyl 2-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-5-[(Z)-2-phenylethenyl]oxolane-3,4-dicarboxylate)

C97H93F39O17 — CID 159629014

IUPAC(3aR,6aS)-1-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione;bis(dimethyl 2-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-5-[(Z)-2-phenylethenyl]oxolane-3,4-dicarboxylate)
SMILESCCO/C=C\C1CC(/C=C/C2OC(/C=C\c3ccccc3)C(C(=O)OC)C2C(=O)OC)CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCO/C=C\C1CC(/C=C/C2OC(/C=C\c3ccccc3)C(C(=O)OC)C2C(=O)OC)CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCO/C=C\C1CC(/C=C/C2OC(/C=C\c3ccccc3)[C@@H]3C(=O)OC(=O)[C@H]23)CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/2C33H33F13O6.C31H27F13O5/c2*1-4-51-15-14-20-16-19(17-21(20)28(34,35)29(36,37)30(38,39)31(40,41)32(42,43)33(44,45)46)11-13-23-25(27(48)50-3)24(26(47)49-2)22(52-23)12-10-18-8-6-5-7-9-18;1-2-47-13-12-18-14-17(15-19(18)26(32,33)27(34,35)28(36,37)29(38,39)30(40,41)31(42,43)44)9-11-21-23-22(24(45)49-25(23)46)20(48-21)10-8-16-6-4-3-5-7-16/h2*5-15,19-25H,4,16-17H2,1-3H3;3-13,17-23H,2,14-15H2,1H3/b2*12-10-,13-11+,15-14-;10-8-,11-9+,13-12-/t;;17?,18?,19?,20?,21?,22-,23+/m..0/s1
InChIKeyMOWMCOGXHGCFNO-PRSBDANRSA-N
MW2271.72 g/mol
LogP25.34
Rot. Bonds40

About (3aR,6aS)-1-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione;bis(dimethyl 2-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-5-[(Z)-2-phenylethenyl]oxolane-3,4-dicarboxylate)

(3aR,6aS)-1-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione;bis(dimethyl 2-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-5-[(Z)-2-phenylethenyl]oxolane-3,4-dicarboxylate) (PubChem CID 159629014) has the molecular formula C97H93F39O17 and a molecular weight of 2271.72 g/mol. Its IUPAC name is (3aR,6aS)-1-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione;bis(dimethyl 2-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-5-[(Z)-2-phenylethenyl]oxolane-3,4-dicarboxylate).

Molecular Properties

Compound Name(3aR,6aS)-1-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione;bis(dimethyl 2-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-5-[(Z)-2-phenylethenyl]oxolane-3,4-dicarboxylate)
PubChem CID159629014
Molecular FormulaC97H93F39O17
Molecular Weight2271.72 g/mol
Exact Mass2270.58
IUPAC Name(3aR,6aS)-1-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione;bis(dimethyl 2-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-5-[(Z)-2-phenylethenyl]oxolane-3,4-dicarboxylate)
SMILESCCO/C=C\C1CC(/C=C/C2OC(/C=C\c3ccccc3)C(C(=O)OC)C2C(=O)OC)CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCO/C=C\C1CC(/C=C/C2OC(/C=C\c3ccccc3)C(C(=O)OC)C2C(=O)OC)CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCO/C=C\C1CC(/C=C/C2OC(/C=C\c3ccccc3)[C@@H]3C(=O)OC(=O)[C@H]23)CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/2C33H33F13O6.C31H27F13O5/c2*1-4-51-15-14-20-16-19(17-21(20)28(34,35)29(36,37)30(38,39)31(40,41)32(42,43)33(44,45)46)11-13-23-25(27(48)50-3)24(26(47)49-2)22(52-23)12-10-18-8-6-5-7-9-18;1-2-47-13-12-18-14-17(15-19(18)26(32,33)27(34,35)28(36,37)29(38,39)30(40,41)31(42,43)44)9-11-21-23-22(24(45)49-25(23)46)20(48-21)10-8-16-6-4-3-5-7-16/h2*5-15,19-25H,4,16-17H2,1-3H3;3-13,17-23H,2,14-15H2,1H3/b2*12-10-,13-11+,15-14-;10-8-,11-9+,13-12-/t;;17?,18?,19?,20?,21?,22-,23+/m..0/s1
InChIKeyMOWMCOGXHGCFNO-PRSBDANRSA-N
XLogP25.34
TPSA203.95 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds40
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002271.72
LogP ≤ 525.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (3aR,6aS)-1-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione;bis(dimethyl 2-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-5-[(Z)-2-phenylethenyl]oxolane-3,4-dicarboxylate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione;bis(dimethyl 2-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-5-[(Z)-2-phenylethenyl]oxolane-3,4-dicarboxylate)?
The IUPAC name of (3aR,6aS)-1-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione;bis(dimethyl 2-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-5-[(Z)-2-phenylethenyl]oxolane-3,4-dicarboxylate) (CID 159629014) is (3aR,6aS)-1-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione;bis(dimethyl 2-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-5-[(Z)-2-phenylethenyl]oxolane-3,4-dicarboxylate).
What is the SMILES notation for (3aR,6aS)-1-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione;bis(dimethyl 2-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-5-[(Z)-2-phenylethenyl]oxolane-3,4-dicarboxylate)?
The canonical SMILES for (3aR,6aS)-1-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione;bis(dimethyl 2-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-5-[(Z)-2-phenylethenyl]oxolane-3,4-dicarboxylate) is CCO/C=C\C1CC(/C=C/C2OC(/C=C\c3ccccc3)C(C(=O)OC)C2C(=O)OC)CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCO/C=C\C1CC(/C=C/C2OC(/C=C\c3ccccc3)C(C(=O)OC)C2C(=O)OC)CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCO/C=C\C1CC(/C=C/C2OC(/C=C\c3ccccc3)[C@@H]3C(=O)OC(=O)[C@H]23)CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-1-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione;bis(dimethyl 2-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-5-[(Z)-2-phenylethenyl]oxolane-3,4-dicarboxylate)?
The InChIKey is MOWMCOGXHGCFNO-PRSBDANRSA-N. The full InChI is InChI=1S/2C33H33F13O6.C31H27F13O5/c2*1-4-51-15-14-20-16-19(17-21(20)28(34,35)29(36,37)30(38,39)31(40,41)32(42,43)33(44,45)46)11-13-23-25(27(48)50-3)24(26(47)49-2)22(52-23)12-10-18-8-6-5-7-9-18;1-2-47-13-12-18-14-17(15-19(18)26(32,33)27(34,35)28(36,37)29(38,39)30(40,41)31(42,43)44)9-11-21-23-22(24(45)49-25(23)46)20(48-21)10-8-16-6-4-3-5-7-16/h2*5-15,19-25H,4,16-17H2,1-3H3;3-13,17-23H,2,14-15H2,1H3/b2*12-10-,13-11+,15-14-;10-8-,11-9+,13-12-/t;;17?,18?,19?,20?,21?,22-,23+/m..0/s1.
What are the key properties of (3aR,6aS)-1-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione;bis(dimethyl 2-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-5-[(Z)-2-phenylethenyl]oxolane-3,4-dicarboxylate)?
(3aR,6aS)-1-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione;bis(dimethyl 2-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-5-[(Z)-2-phenylethenyl]oxolane-3,4-dicarboxylate) has a molecular weight of 2271.72 g/mol, XLogP of 25.34, 40 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione;bis(dimethyl 2-[(E)-2-[3-[(Z)-2-ethoxyethenyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopentyl]ethenyl]-5-[(Z)-2-phenylethenyl]oxolane-3,4-dicarboxylate) is sourced from PubChem (CID 159629014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).