[(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

C34H38O12 — CID 59985061

IUPAC[(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
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)OC2CO[C@H]3[C@H](OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)CO[C@@H]23)cc1
InChIInChI=1S/C34H38O12/c1-3-29(35)41-19-7-5-17-39-25-13-9-23(10-14-25)33(37)45-27-21-43-32-28(22-44-31(27)32)46-34(38)24-11-15-26(16-12-24)40-18-6-8-20-42-30(36)4-2/h3-4,9-16,27-28,31-32H,1-2,5-8,17-22H2/t27-,28?,31+,32+/m1/s1
InChIKeyLHRBRJNVYDFKJG-ZARKZKALSA-N
MW638.67 g/mol
LogP4.01
Rot. Bonds18

About [(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

[(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 (PubChem CID 59985061) has the molecular formula C34H38O12 and a molecular weight of 638.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59985061
Molecular FormulaC34H38O12
Molecular Weight638.67 g/mol
Exact Mass638.24
IUPAC Name[(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
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)OC2CO[C@H]3[C@H](OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)CO[C@@H]23)cc1
InChIInChI=1S/C34H38O12/c1-3-29(35)41-19-7-5-17-39-25-13-9-23(10-14-25)33(37)45-27-21-43-32-28(22-44-31(27)32)46-34(38)24-11-15-26(16-12-24)40-18-6-8-20-42-30(36)4-2/h3-4,9-16,27-28,31-32H,1-2,5-8,17-22H2/t27-,28?,31+,32+/m1/s1
InChIKeyLHRBRJNVYDFKJG-ZARKZKALSA-N
XLogP4.01
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(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,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
[(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
[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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC(=O)OCCCCOc1ccc(C(=O)OC2CO[C@H]3[C@H](OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)CO[C@@H]23)cc1.
What is the InChIKey of [(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?
The InChIKey is LHRBRJNVYDFKJG-ZARKZKALSA-N. The full InChI is InChI=1S/C34H38O12/c1-3-29(35)41-19-7-5-17-39-25-13-9-23(10-14-25)33(37)45-27-21-43-32-28(22-44-31(27)32)46-34(38)24-11-15-26(16-12-24)40-18-6-8-20-42-30(36)4-2/h3-4,9-16,27-28,31-32H,1-2,5-8,17-22H2/t27-,28?,31+,32+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 638.67 g/mol, XLogP of 4.01, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59985061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).