[(3R,6R)-6-[4-[(E)-3-oxo-3-prop-2-enoylperoxyprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-oxo-3-(4-prop-2-enoyloxybutoxy)prop-1-enyl]benzoate

C36H34O14 — CID 87066661

IUPAC[(3R,6R)-6-[4-[(E)-3-oxo-3-prop-2-enoylperoxyprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-oxo-3-(4-prop-2-enoyloxybutoxy)prop-1-enyl]benzoate
SMILESC=CC(=O)OCCCCOC(=O)/C=C/c1ccc(C(=O)O[C@@H]2COC3C2OC[C@H]3OC(=O)c2ccc(/C=C/C(=O)OOC(=O)C=C)cc2)cc1
InChIInChI=1S/C36H34O14/c1-3-29(37)43-19-5-6-20-44-31(39)17-11-23-7-13-25(14-8-23)35(41)47-27-21-45-34-28(22-46-33(27)34)48-36(42)26-15-9-24(10-16-26)12-18-32(40)50-49-30(38)4-2/h3-4,7-18,27-28,33-34H,1-2,5-6,19-22H2/b17-11+,18-12+/t27-,28-,33?,34?/m1/s1
InChIKeyCPJHCVBXAJUSQA-IRWDGLLCSA-N
MW690.65 g/mol
LogP3.50
Rot. Bonds15

About [(3R,6R)-6-[4-[(E)-3-oxo-3-prop-2-enoylperoxyprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-oxo-3-(4-prop-2-enoyloxybutoxy)prop-1-enyl]benzoate

[(3R,6R)-6-[4-[(E)-3-oxo-3-prop-2-enoylperoxyprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-oxo-3-(4-prop-2-enoyloxybutoxy)prop-1-enyl]benzoate (PubChem CID 87066661) has the molecular formula C36H34O14 and a molecular weight of 690.65 g/mol. Its IUPAC name is [(3R,6R)-6-[4-[(E)-3-oxo-3-prop-2-enoylperoxyprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-oxo-3-(4-prop-2-enoyloxybutoxy)prop-1-enyl]benzoate.

Molecular Properties

Compound Name[(3R,6R)-6-[4-[(E)-3-oxo-3-prop-2-enoylperoxyprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-oxo-3-(4-prop-2-enoyloxybutoxy)prop-1-enyl]benzoate
PubChem CID87066661
Molecular FormulaC36H34O14
Molecular Weight690.65 g/mol
Exact Mass690.19
IUPAC Name[(3R,6R)-6-[4-[(E)-3-oxo-3-prop-2-enoylperoxyprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-oxo-3-(4-prop-2-enoyloxybutoxy)prop-1-enyl]benzoate
SMILESC=CC(=O)OCCCCOC(=O)/C=C/c1ccc(C(=O)O[C@@H]2COC3C2OC[C@H]3OC(=O)c2ccc(/C=C/C(=O)OOC(=O)C=C)cc2)cc1
InChIInChI=1S/C36H34O14/c1-3-29(37)43-19-5-6-20-44-31(39)17-11-23-7-13-25(14-8-23)35(41)47-27-21-45-34-28(22-46-33(27)34)48-36(42)26-15-9-24(10-16-26)12-18-32(40)50-49-30(38)4-2/h3-4,7-18,27-28,33-34H,1-2,5-6,19-22H2/b17-11+,18-12+/t27-,28-,33?,34?/m1/s1
InChIKeyCPJHCVBXAJUSQA-IRWDGLLCSA-N
XLogP3.50
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.65
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,6R)-6-[4-[(E)-3-oxo-3-prop-2-enoylperoxyprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-oxo-3-(4-prop-2-enoyloxybutoxy)prop-1-enyl]benzoate with MolForge

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Related Compounds

[4-[[(3R,3aR,6S,6aR)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 90961992
[(3aS,6R,6aS)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59985061
[(3R,3aR,6R,6aR)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 66690293
[4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 91190279
[4-[[(3R,3aR,6S,6aR)-3-[3-(4-phenylphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90790102
[(3R,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59084138
[(6R)-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89264192
[4-[(E)-3-oxo-3-[[(3R,6R)-3-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]prop-1-enyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 169315929
[(3S,6R)-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[(3S,6R)-6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 157211373
[(3S,3aR,6R,6aR)-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate
CID 134430071
[(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58982824
[(3S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89352833

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-6-[4-[(E)-3-oxo-3-prop-2-enoylperoxyprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-oxo-3-(4-prop-2-enoyloxybutoxy)prop-1-enyl]benzoate?
The IUPAC name of [(3R,6R)-6-[4-[(E)-3-oxo-3-prop-2-enoylperoxyprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-oxo-3-(4-prop-2-enoyloxybutoxy)prop-1-enyl]benzoate (CID 87066661) is [(3R,6R)-6-[4-[(E)-3-oxo-3-prop-2-enoylperoxyprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-oxo-3-(4-prop-2-enoyloxybutoxy)prop-1-enyl]benzoate.
What is the SMILES notation for [(3R,6R)-6-[4-[(E)-3-oxo-3-prop-2-enoylperoxyprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-oxo-3-(4-prop-2-enoyloxybutoxy)prop-1-enyl]benzoate?
The canonical SMILES for [(3R,6R)-6-[4-[(E)-3-oxo-3-prop-2-enoylperoxyprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-oxo-3-(4-prop-2-enoyloxybutoxy)prop-1-enyl]benzoate is C=CC(=O)OCCCCOC(=O)/C=C/c1ccc(C(=O)O[C@@H]2COC3C2OC[C@H]3OC(=O)c2ccc(/C=C/C(=O)OOC(=O)C=C)cc2)cc1.
What is the InChIKey of [(3R,6R)-6-[4-[(E)-3-oxo-3-prop-2-enoylperoxyprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-oxo-3-(4-prop-2-enoyloxybutoxy)prop-1-enyl]benzoate?
The InChIKey is CPJHCVBXAJUSQA-IRWDGLLCSA-N. The full InChI is InChI=1S/C36H34O14/c1-3-29(37)43-19-5-6-20-44-31(39)17-11-23-7-13-25(14-8-23)35(41)47-27-21-45-34-28(22-46-33(27)34)48-36(42)26-15-9-24(10-16-26)12-18-32(40)50-49-30(38)4-2/h3-4,7-18,27-28,33-34H,1-2,5-6,19-22H2/b17-11+,18-12+/t27-,28-,33?,34?/m1/s1.
What are the key properties of [(3R,6R)-6-[4-[(E)-3-oxo-3-prop-2-enoylperoxyprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-oxo-3-(4-prop-2-enoyloxybutoxy)prop-1-enyl]benzoate?
[(3R,6R)-6-[4-[(E)-3-oxo-3-prop-2-enoylperoxyprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-oxo-3-(4-prop-2-enoyloxybutoxy)prop-1-enyl]benzoate has a molecular weight of 690.65 g/mol, XLogP of 3.50, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-6-[4-[(E)-3-oxo-3-prop-2-enoylperoxyprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-oxo-3-(4-prop-2-enoyloxybutoxy)prop-1-enyl]benzoate is sourced from PubChem (CID 87066661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).