[(3S,3aR,6R,6aR)-6-[4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoate

C40H34O12 — CID 122417116

IUPAC[(3S,3aR,6R,6aR)-6-[4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoate
SMILESCOC(=O)Oc1ccc(/C=C/c2ccc(C(=O)O[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3ccc(/C=C/c4ccc(OC(=O)OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H34O12/c1-45-39(43)49-31-19-11-27(12-20-31)5-3-25-7-15-29(16-8-25)37(41)51-33-23-47-36-34(24-48-35(33)36)52-38(42)30-17-9-26(10-18-30)4-6-28-13-21-32(22-14-28)50-40(44)46-2/h3-22,33-36H,23-24H2,1-2H3/b5-3+,6-4+/t33-,34+,35-,36-/m1/s1
InChIKeyBLXMPHHDCOCEBI-SQLZTOLGSA-N
MW706.70 g/mol
LogP6.87
Rot. Bonds10

About [(3S,3aR,6R,6aR)-6-[4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoate

[(3S,3aR,6R,6aR)-6-[4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoate (PubChem CID 122417116) has the molecular formula C40H34O12 and a molecular weight of 706.70 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-6-[4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-6-[4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoate
PubChem CID122417116
Molecular FormulaC40H34O12
Molecular Weight706.70 g/mol
Exact Mass706.21
IUPAC Name[(3S,3aR,6R,6aR)-6-[4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoate
SMILESCOC(=O)Oc1ccc(/C=C/c2ccc(C(=O)O[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3ccc(/C=C/c4ccc(OC(=O)OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H34O12/c1-45-39(43)49-31-19-11-27(12-20-31)5-3-25-7-15-29(16-8-25)37(41)51-33-23-47-36-34(24-48-35(33)36)52-38(42)30-17-9-26(10-18-30)4-6-28-13-21-32(22-14-28)50-40(44)46-2/h3-22,33-36H,23-24H2,1-2H3/b5-3+,6-4+/t33-,34+,35-,36-/m1/s1
InChIKeyBLXMPHHDCOCEBI-SQLZTOLGSA-N
XLogP6.87
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.70
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [(3S,3aR,6R,6aR)-6-[4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoate with MolForge

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Related Compounds

[(3S,3aR,6R,6aR)-6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 122417117
[4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 58251755
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725
[6-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethenyl]benzoate
CID 59583961
[(3R)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 89326751
[6-(4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 59583993
[(3R,3aR,6R,6aR)-6-(4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 88981890
1-O-methyl 4-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) benzene-1,4-dicarboxylate
CID 154593408
[(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 89326812
[4-[[(3aR,6S,6aR)-6-[4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-prop-2-enoyloxybenzoate
CID 140904819
(4-carbonochloridoylphenyl) 4-methoxybenzoate;[(3R,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;methane;[4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 160660817
[4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate
CID 58960602

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-6-[4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoate?
The IUPAC name of [(3S,3aR,6R,6aR)-6-[4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoate (CID 122417116) is [(3S,3aR,6R,6aR)-6-[4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoate.
What is the SMILES notation for [(3S,3aR,6R,6aR)-6-[4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoate?
The canonical SMILES for [(3S,3aR,6R,6aR)-6-[4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoate is COC(=O)Oc1ccc(/C=C/c2ccc(C(=O)O[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3ccc(/C=C/c4ccc(OC(=O)OC)cc4)cc3)cc2)cc1.
What is the InChIKey of [(3S,3aR,6R,6aR)-6-[4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoate?
The InChIKey is BLXMPHHDCOCEBI-SQLZTOLGSA-N. The full InChI is InChI=1S/C40H34O12/c1-45-39(43)49-31-19-11-27(12-20-31)5-3-25-7-15-29(16-8-25)37(41)51-33-23-47-36-34(24-48-35(33)36)52-38(42)30-17-9-26(10-18-30)4-6-28-13-21-32(22-14-28)50-40(44)46-2/h3-22,33-36H,23-24H2,1-2H3/b5-3+,6-4+/t33-,34+,35-,36-/m1/s1.
What are the key properties of [(3S,3aR,6R,6aR)-6-[4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoate?
[(3S,3aR,6R,6aR)-6-[4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoate has a molecular weight of 706.70 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aR)-6-[4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoate is sourced from PubChem (CID 122417116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).