[(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)prop-2-enoate

C28H28O6 — CID 59915667

IUPAC[(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)prop-2-enoate
SMILESC=Cc1ccc(/C=C\C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OOC/C=C/c2ccc(C=C)cc2)cc1
InChIInChI=1S/C28H28O6/c1-3-20-7-11-22(12-8-20)6-5-17-32-34-25-19-31-27-24(18-30-28(25)27)33-26(29)16-15-23-13-9-21(4-2)10-14-23/h3-16,24-25,27-28H,1-2,17-19H2/b6-5+,16-15-/t24-,25+,27-,28-/m1/s1
InChIKeyAXSGSLRFGGZTGY-MRUNEDSRSA-N
MW460.53 g/mol
LogP4.73
Rot. Bonds10

About [(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)prop-2-enoate

[(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)prop-2-enoate (PubChem CID 59915667) has the molecular formula C28H28O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is [(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)prop-2-enoate
PubChem CID59915667
Molecular FormulaC28H28O6
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Name[(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)prop-2-enoate
SMILESC=Cc1ccc(/C=C\C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OOC/C=C/c2ccc(C=C)cc2)cc1
InChIInChI=1S/C28H28O6/c1-3-20-7-11-22(12-8-20)6-5-17-32-34-25-19-31-27-24(18-30-28(25)27)33-26(29)16-15-23-13-9-21(4-2)10-14-23/h3-16,24-25,27-28H,1-2,17-19H2/b6-5+,16-15-/t24-,25+,27-,28-/m1/s1
InChIKeyAXSGSLRFGGZTGY-MRUNEDSRSA-N
XLogP4.73
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)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

Related Compounds

[(3aR,6S,6aS)-6-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-methylphenyl)prop-2-enoate
CID 59642234
[(3aR,6S,6aS)-6-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 58234126
[(3aR,6S,6aS)-6-[(E)-3-[4-[(4-methylcyclohexyl)methyl]phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-[(4-methylcyclohexyl)methyl]phenyl]prop-2-enoate
CID 59824568
[(3R,3aR,6S,6aS)-6-[(E)-3-[4-[(4-methylcyclohexyl)methyl]phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-[(4-methylcyclohexyl)methyl]phenyl]prop-2-enoate
CID 88897827
[(3R,3aS,6S,6aS)-3-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-6-yl] (Z)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate
CID 58980359
[(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate
CID 90684862
[(3R,3aR,6R,6aR)-6-[3-(4-methylphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-methylphenyl)prop-2-enoate
CID 59076001
[(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
[6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
CID 76745950
[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 174261069
[(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate
CID 91292509
[6-[(E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoate
CID 59583954

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)prop-2-enoate?
The IUPAC name of [(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)prop-2-enoate (CID 59915667) is [(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)prop-2-enoate.
What is the SMILES notation for [(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)prop-2-enoate?
The canonical SMILES for [(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)prop-2-enoate is C=Cc1ccc(/C=C\C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OOC/C=C/c2ccc(C=C)cc2)cc1.
What is the InChIKey of [(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)prop-2-enoate?
The InChIKey is AXSGSLRFGGZTGY-MRUNEDSRSA-N. The full InChI is InChI=1S/C28H28O6/c1-3-20-7-11-22(12-8-20)6-5-17-32-34-25-19-31-27-24(18-30-28(25)27)33-26(29)16-15-23-13-9-21(4-2)10-14-23/h3-16,24-25,27-28H,1-2,17-19H2/b6-5+,16-15-/t24-,25+,27-,28-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)prop-2-enoate?
[(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)prop-2-enoate has a molecular weight of 460.53 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)prop-2-enoate is sourced from PubChem (CID 59915667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).