[4-[[(3S,3aR,6R,6aR)-6-[2-ethoxy-4-(2-methyl-4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 3-ethoxy-4-prop-2-enoyloxybenzoate

C45H40O16 — CID 122444587

IUPAC[4-[[(3S,3aR,6R,6aR)-6-[2-ethoxy-4-(2-methyl-4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 3-ethoxy-4-prop-2-enoyloxybenzoate
SMILESC=CC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)O[C@@H]3CO[C@H]4[C@@H]3OC[C@@H]4OC(=O)c3ccc(OC(=O)c4ccc(OC(=O)C=C)c(OCC)c4)cc3)c(OCC)c2)c(C)c1
InChIInChI=1S/C45H40O16/c1-6-38(46)56-29-15-17-31(25(5)20-29)44(50)58-30-16-18-32(34(22-30)52-8-3)45(51)61-37-24-55-40-36(23-54-41(37)40)60-42(48)26-10-13-28(14-11-26)57-43(49)27-12-19-33(59-39(47)7-2)35(21-27)53-9-4/h6-7,10-22,36-37,40-41H,1-2,8-9,23-24H2,3-5H3/t36-,37+,40+,41+/m0/s1
InChIKeyDWPQFNGQPSLLIO-IBXOARDASA-N
MW836.80 g/mol
LogP5.96
Rot. Bonds16

About [4-[[(3S,3aR,6R,6aR)-6-[2-ethoxy-4-(2-methyl-4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 3-ethoxy-4-prop-2-enoyloxybenzoate

[4-[[(3S,3aR,6R,6aR)-6-[2-ethoxy-4-(2-methyl-4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 3-ethoxy-4-prop-2-enoyloxybenzoate (PubChem CID 122444587) has the molecular formula C45H40O16 and a molecular weight of 836.80 g/mol. Its IUPAC name is [4-[[(3S,3aR,6R,6aR)-6-[2-ethoxy-4-(2-methyl-4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 3-ethoxy-4-prop-2-enoyloxybenzoate.

Molecular Properties

Compound Name[4-[[(3S,3aR,6R,6aR)-6-[2-ethoxy-4-(2-methyl-4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 3-ethoxy-4-prop-2-enoyloxybenzoate
PubChem CID122444587
Molecular FormulaC45H40O16
Molecular Weight836.80 g/mol
Exact Mass836.23
IUPAC Name[4-[[(3S,3aR,6R,6aR)-6-[2-ethoxy-4-(2-methyl-4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 3-ethoxy-4-prop-2-enoyloxybenzoate
SMILESC=CC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)O[C@@H]3CO[C@H]4[C@@H]3OC[C@@H]4OC(=O)c3ccc(OC(=O)c4ccc(OC(=O)C=C)c(OCC)c4)cc3)c(OCC)c2)c(C)c1
InChIInChI=1S/C45H40O16/c1-6-38(46)56-29-15-17-31(25(5)20-29)44(50)58-30-16-18-32(34(22-30)52-8-3)45(51)61-37-24-55-40-36(23-54-41(37)40)60-42(48)26-10-13-28(14-11-26)57-43(49)27-12-19-33(59-39(47)7-2)35(21-27)53-9-4/h6-7,10-22,36-37,40-41H,1-2,8-9,23-24H2,3-5H3/t36-,37+,40+,41+/m0/s1
InChIKeyDWPQFNGQPSLLIO-IBXOARDASA-N
XLogP5.96
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.80
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[(3S,3aR,6R,6aR)-6-[2-ethoxy-4-(2-methyl-4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 3-ethoxy-4-prop-2-enoyloxybenzoate 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

[4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate
CID 175180073
[4-[[(3R,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 3-methyl-4-prop-2-enoyloxybenzoate
CID 122444591
[(3S,3aR,6R,6aR)-6-(2-methyl-4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-4-prop-2-enoyloxybenzoate
CID 89106372
[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
[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
[(3R,3aR,6R,6aR)-6-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 89106426
[(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
[(3R,3aR,6R,6aR)-3-[4-(6-methylnaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-methylnaphthalene-2-carboxylate
CID 58232619
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate
CID 140741031
[6-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoate
CID 59584005
[(3R)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 89326751

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,3aR,6R,6aR)-6-[2-ethoxy-4-(2-methyl-4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 3-ethoxy-4-prop-2-enoyloxybenzoate?
The IUPAC name of [4-[[(3S,3aR,6R,6aR)-6-[2-ethoxy-4-(2-methyl-4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 3-ethoxy-4-prop-2-enoyloxybenzoate (CID 122444587) is [4-[[(3S,3aR,6R,6aR)-6-[2-ethoxy-4-(2-methyl-4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 3-ethoxy-4-prop-2-enoyloxybenzoate.
What is the SMILES notation for [4-[[(3S,3aR,6R,6aR)-6-[2-ethoxy-4-(2-methyl-4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 3-ethoxy-4-prop-2-enoyloxybenzoate?
The canonical SMILES for [4-[[(3S,3aR,6R,6aR)-6-[2-ethoxy-4-(2-methyl-4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 3-ethoxy-4-prop-2-enoyloxybenzoate is C=CC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)O[C@@H]3CO[C@H]4[C@@H]3OC[C@@H]4OC(=O)c3ccc(OC(=O)c4ccc(OC(=O)C=C)c(OCC)c4)cc3)c(OCC)c2)c(C)c1.
What is the InChIKey of [4-[[(3S,3aR,6R,6aR)-6-[2-ethoxy-4-(2-methyl-4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 3-ethoxy-4-prop-2-enoyloxybenzoate?
The InChIKey is DWPQFNGQPSLLIO-IBXOARDASA-N. The full InChI is InChI=1S/C45H40O16/c1-6-38(46)56-29-15-17-31(25(5)20-29)44(50)58-30-16-18-32(34(22-30)52-8-3)45(51)61-37-24-55-40-36(23-54-41(37)40)60-42(48)26-10-13-28(14-11-26)57-43(49)27-12-19-33(59-39(47)7-2)35(21-27)53-9-4/h6-7,10-22,36-37,40-41H,1-2,8-9,23-24H2,3-5H3/t36-,37+,40+,41+/m0/s1.
What are the key properties of [4-[[(3S,3aR,6R,6aR)-6-[2-ethoxy-4-(2-methyl-4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 3-ethoxy-4-prop-2-enoyloxybenzoate?
[4-[[(3S,3aR,6R,6aR)-6-[2-ethoxy-4-(2-methyl-4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 3-ethoxy-4-prop-2-enoyloxybenzoate has a molecular weight of 836.80 g/mol, XLogP of 5.96, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S,3aR,6R,6aR)-6-[2-ethoxy-4-(2-methyl-4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 3-ethoxy-4-prop-2-enoyloxybenzoate is sourced from PubChem (CID 122444587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).