[(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

C26H28O6 — CID 59642234

IUPAC[(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
SMILESCc1ccc(/C=C\C(=O)OC2CO[C@@H]3[C@@H](OOC/C=C/c4ccc(C)cc4)CO[C@H]23)cc1
InChIInChI=1S/C26H28O6/c1-18-5-9-20(10-6-18)4-3-15-30-32-23-17-29-25-22(16-28-26(23)25)31-24(27)14-13-21-11-7-19(2)8-12-21/h3-14,22-23,25-26H,15-17H2,1-2H3/b4-3+,14-13-/t22?,23-,25+,26+/m0/s1
InChIKeyQVHZYUCJEZOBFG-GGLINPPGSA-N
MW436.50 g/mol
LogP4.06
Rot. Bonds8

About [(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

[(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 (PubChem CID 59642234) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59642234
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name[(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
SMILESCc1ccc(/C=C\C(=O)OC2CO[C@@H]3[C@@H](OOC/C=C/c4ccc(C)cc4)CO[C@H]23)cc1
InChIInChI=1S/C26H28O6/c1-18-5-9-20(10-6-18)4-3-15-30-32-23-17-29-25-22(16-28-26(23)25)31-24(27)14-13-21-11-7-19(2)8-12-21/h3-14,22-23,25-26H,15-17H2,1-2H3/b4-3+,14-13-/t22?,23-,25+,26+/m0/s1
InChIKeyQVHZYUCJEZOBFG-GGLINPPGSA-N
XLogP4.06
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.06
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 [(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 with MolForge

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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] (E)-3-(4-methylphenyl)prop-2-enoate
CID 58234126
[(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
[(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
[(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
[(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
[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
[(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
(4-methylphenyl)methyl (2E)-2-[(3S,3aS,6aR)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]acetate
CID 91016261
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(/C=C\C(=O)OC2CO[C@@H]3[C@@H](OOC/C=C/c4ccc(C)cc4)CO[C@H]23)cc1.
What is the InChIKey of [(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?
The InChIKey is QVHZYUCJEZOBFG-GGLINPPGSA-N. The full InChI is InChI=1S/C26H28O6/c1-18-5-9-20(10-6-18)4-3-15-30-32-23-17-29-25-22(16-28-26(23)25)31-24(27)14-13-21-11-7-19(2)8-12-21/h3-14,22-23,25-26H,15-17H2,1-2H3/b4-3+,14-13-/t22?,23-,25+,26+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 436.50 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59642234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).