[(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate

C73H64O32 — CID 160818122

IUPAC[(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate
SMILESC=CC(=O)OCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC3CO[C@@H]4[C@@H](OC(=O)c5ccc(OC(=O)OCCOC(=O)C=C)cc5)CO[C@H]34)cc2)cc1.C=CC(=O)OCCOC(=O)Oc1ccc(CC(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCCOC(=O)C=C)cc3)cc2C)cc1
InChIInChI=1S/C39H34O18.C34H30O14/c1-3-31(40)47-17-19-49-38(45)54-27-13-7-23(8-14-27)35(42)53-26-11-5-24(6-12-26)36(43)56-29-21-51-34-30(22-52-33(29)34)57-37(44)25-9-15-28(16-10-25)55-39(46)50-20-18-48-32(41)4-2;1-4-29(35)41-16-18-43-33(39)46-25-10-6-23(7-11-25)21-31(37)48-28-15-14-27(20-22(28)3)45-32(38)24-8-12-26(13-9-24)47-34(40)44-19-17-42-30(36)5-2/h3-16,29-30,33-34H,1-2,17-22H2;4-15,20H,1-2,16-19,21H2,3H3/t29?,30-,33+,34+;/m0./s1
InChIKeySFEGQDHMGQFDEB-LIOZSPCGSA-N
MW1453.28 g/mol
LogP8.80
Rot. Bonds31

About [(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate

[(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate (PubChem CID 160818122) has the molecular formula C73H64O32 and a molecular weight of 1453.28 g/mol. Its IUPAC name is [(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate.

Molecular Properties

Compound Name[(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate
PubChem CID160818122
Molecular FormulaC73H64O32
Molecular Weight1453.28 g/mol
Exact Mass1452.34
IUPAC Name[(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate
SMILESC=CC(=O)OCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC3CO[C@@H]4[C@@H](OC(=O)c5ccc(OC(=O)OCCOC(=O)C=C)cc5)CO[C@H]34)cc2)cc1.C=CC(=O)OCCOC(=O)Oc1ccc(CC(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCCOC(=O)C=C)cc3)cc2C)cc1
InChIInChI=1S/C39H34O18.C34H30O14/c1-3-31(40)47-17-19-49-38(45)54-27-13-7-23(8-14-27)35(42)53-26-11-5-24(6-12-26)36(43)56-29-21-51-34-30(22-52-33(29)34)57-37(44)25-9-15-28(16-10-25)55-39(46)50-20-18-48-32(41)4-2;1-4-29(35)41-16-18-43-33(39)46-25-10-6-23(7-11-25)21-31(37)48-28-15-14-27(20-22(28)3)45-32(38)24-8-12-26(13-9-24)47-34(40)44-19-17-42-30(36)5-2/h3-16,29-30,33-34H,1-2,17-22H2;4-15,20H,1-2,16-19,21H2,3H3/t29?,30-,33+,34+;/m0./s1
InChIKeySFEGQDHMGQFDEB-LIOZSPCGSA-N
XLogP8.80
TPSA397.28 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds31
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001453.28
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate with MolForge

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Related Compounds

[(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
4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate;[(3R,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;[(3R,6R)-6-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-acetyloxybenzoate
CID 161014958
[(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59207251
[4-[[(3S,6S)-6-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate
CID 58721044
[(3S,6S)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoate
CID 58981514
[(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
[(6R)-6-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 58234142
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 162149365
[(3R,6S)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate
CID 58890249
[(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
[3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate
CID 59847611
methane;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 159703528

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate?
The IUPAC name of [(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate (CID 160818122) is [(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate.
What is the SMILES notation for [(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate?
The canonical SMILES for [(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate is C=CC(=O)OCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC3CO[C@@H]4[C@@H](OC(=O)c5ccc(OC(=O)OCCOC(=O)C=C)cc5)CO[C@H]34)cc2)cc1.C=CC(=O)OCCOC(=O)Oc1ccc(CC(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCCOC(=O)C=C)cc3)cc2C)cc1.
What is the InChIKey of [(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate?
The InChIKey is SFEGQDHMGQFDEB-LIOZSPCGSA-N. The full InChI is InChI=1S/C39H34O18.C34H30O14/c1-3-31(40)47-17-19-49-38(45)54-27-13-7-23(8-14-27)35(42)53-26-11-5-24(6-12-26)36(43)56-29-21-51-34-30(22-52-33(29)34)57-37(44)25-9-15-28(16-10-25)55-39(46)50-20-18-48-32(41)4-2;1-4-29(35)41-16-18-43-33(39)46-25-10-6-23(7-11-25)21-31(37)48-28-15-14-27(20-22(28)3)45-32(38)24-8-12-26(13-9-24)47-34(40)44-19-17-42-30(36)5-2/h3-16,29-30,33-34H,1-2,17-22H2;4-15,20H,1-2,16-19,21H2,3H3/t29?,30-,33+,34+;/m0./s1.
What are the key properties of [(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate?
[(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate has a molecular weight of 1453.28 g/mol, XLogP of 8.80, 31 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate is sourced from PubChem (CID 160818122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).