[(3S,6R)-6-[4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate

C54H48N2O16 — CID 170327506

IUPAC[(3S,6R)-6-[4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc(C(=O)O[C@H]3COC4C3OC[C@H]4OC(=O)c3ccc(OC(=O)/C(C#N)=C/c4ccc(OCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H48N2O16/c1-3-47(57)65-27-7-5-25-63-41-17-9-35(10-18-41)29-39(31-55)53(61)69-43-21-13-37(14-22-43)51(59)71-45-33-67-50-46(34-68-49(45)50)72-52(60)38-15-23-44(24-16-38)70-54(62)40(32-56)30-36-11-19-42(20-12-36)64-26-6-8-28-66-48(58)4-2/h3-4,9-24,29-30,45-46,49-50H,1-2,5-8,25-28,33-34H2/b39-29+,40-30+/t45-,46+,49?,50?
InChIKeyJVTALJPHIRUYDA-YXCSMCIUSA-N
MW980.98 g/mol
LogP7.04
Rot. Bonds24

About [(3S,6R)-6-[4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate

[(3S,6R)-6-[4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate (PubChem CID 170327506) has the molecular formula C54H48N2O16 and a molecular weight of 980.98 g/mol. Its IUPAC name is [(3S,6R)-6-[4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate.

Molecular Properties

Compound Name[(3S,6R)-6-[4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate
PubChem CID170327506
Molecular FormulaC54H48N2O16
Molecular Weight980.98 g/mol
Exact Mass980.30
IUPAC Name[(3S,6R)-6-[4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc(C(=O)O[C@H]3COC4C3OC[C@H]4OC(=O)c3ccc(OC(=O)/C(C#N)=C/c4ccc(OCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H48N2O16/c1-3-47(57)65-27-7-5-25-63-41-17-9-35(10-18-41)29-39(31-55)53(61)69-43-21-13-37(14-22-43)51(59)71-45-33-67-50-46(34-68-49(45)50)72-52(60)38-15-23-44(24-16-38)70-54(62)40(32-56)30-36-11-19-42(20-12-36)64-26-6-8-28-66-48(58)4-2/h3-4,9-24,29-30,45-46,49-50H,1-2,5-8,25-28,33-34H2/b39-29+,40-30+/t45-,46+,49?,50?
InChIKeyJVTALJPHIRUYDA-YXCSMCIUSA-N
XLogP7.04
TPSA242.30 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.98
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(3S,6R)-6-[4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate 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

[(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
[(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
[(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-[[(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
[(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
[(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
[4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 58444513
[(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
[(3S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89352833
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate?
The IUPAC name of [(3S,6R)-6-[4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate (CID 170327506) is [(3S,6R)-6-[4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate.
What is the SMILES notation for [(3S,6R)-6-[4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate?
The canonical SMILES for [(3S,6R)-6-[4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate is C=CC(=O)OCCCCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc(C(=O)O[C@H]3COC4C3OC[C@H]4OC(=O)c3ccc(OC(=O)/C(C#N)=C/c4ccc(OCCCCOC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [(3S,6R)-6-[4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate?
The InChIKey is JVTALJPHIRUYDA-YXCSMCIUSA-N. The full InChI is InChI=1S/C54H48N2O16/c1-3-47(57)65-27-7-5-25-63-41-17-9-35(10-18-41)29-39(31-55)53(61)69-43-21-13-37(14-22-43)51(59)71-45-33-67-50-46(34-68-49(45)50)72-52(60)38-15-23-44(24-16-38)70-54(62)40(32-56)30-36-11-19-42(20-12-36)64-26-6-8-28-66-48(58)4-2/h3-4,9-24,29-30,45-46,49-50H,1-2,5-8,25-28,33-34H2/b39-29+,40-30+/t45-,46+,49?,50?.
What are the key properties of [(3S,6R)-6-[4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate?
[(3S,6R)-6-[4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate has a molecular weight of 980.98 g/mol, XLogP of 7.04, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate is sourced from PubChem (CID 170327506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).