[(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate

C26H26O6 — CID 174114735

IUPAC[(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C26H26O6/c1-17-3-7-19(8-4-17)11-13-23(27)31-21-15-29-26-22(16-30-25(21)26)32-24(28)14-12-20-9-5-18(2)6-10-20/h3-14,21-22,25-26H,15-16H2,1-2H3/b13-11+,14-12+/t21-,22+,25-,26-/m1/s1
InChIKeyNXSJUSVAIFIHSG-CIBAQIASSA-N
MW434.49 g/mol
LogP3.65
Rot. Bonds6

About [(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate

[(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 174114735) has the molecular formula C26H26O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID174114735
Molecular FormulaC26H26O6
Molecular Weight434.49 g/mol
Exact Mass434.17
IUPAC Name[(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C26H26O6/c1-17-3-7-19(8-4-17)11-13-23(27)31-21-15-29-26-22(16-30-25(21)26)32-24(28)14-12-20-9-5-18(2)6-10-20/h3-14,21-22,25-26H,15-16H2,1-2H3/b13-11+,14-12+/t21-,22+,25-,26-/m1/s1
InChIKeyNXSJUSVAIFIHSG-CIBAQIASSA-N
XLogP3.65
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate 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 [(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 174114735) is [(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)/C=C/c2ccc(C)cc2)cc1.
What is the InChIKey of [(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is NXSJUSVAIFIHSG-CIBAQIASSA-N. The full InChI is InChI=1S/C26H26O6/c1-17-3-7-19(8-4-17)11-13-23(27)31-21-15-29-26-22(16-30-25(21)26)32-24(28)14-12-20-9-5-18(2)6-10-20/h3-14,21-22,25-26H,15-16H2,1-2H3/b13-11+,14-12+/t21-,22+,25-,26-/m1/s1.
What are the key properties of [(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
[(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 434.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 174114735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).