[(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

C36H38O16 — CID 89264192

IUPAC[(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
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)OC2COC3C2OC[C@H]3OC(=O)c2ccc(OC(=O)OCCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C36H38O16/c1-3-29(37)43-17-5-7-19-45-35(41)49-25-13-9-23(10-14-25)33(39)51-27-21-47-32-28(22-48-31(27)32)52-34(40)24-11-15-26(16-12-24)50-36(42)46-20-8-6-18-44-30(38)4-2/h3-4,9-16,27-28,31-32H,1-2,5-8,17-22H2/t27-,28?,31?,32?/m1/s1
InChIKeyNNQWBEAYVVNMQD-FOPJIALISA-N
MW726.68 g/mol
LogP4.28
Rot. Bonds18

About [(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

[(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 (PubChem CID 89264192) has the molecular formula C36H38O16 and a molecular weight of 726.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID89264192
Molecular FormulaC36H38O16
Molecular Weight726.68 g/mol
Exact Mass726.22
IUPAC Name[(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
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)OC2COC3C2OC[C@H]3OC(=O)c2ccc(OC(=O)OCCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C36H38O16/c1-3-29(37)43-17-5-7-19-45-35(41)49-25-13-9-23(10-14-25)33(39)51-27-21-47-32-28(22-48-31(27)32)52-34(40)24-11-15-26(16-12-24)50-36(42)46-20-8-6-18-44-30(38)4-2/h3-4,9-16,27-28,31-32H,1-2,5-8,17-22H2/t27-,28?,31?,32?/m1/s1
InChIKeyNNQWBEAYVVNMQD-FOPJIALISA-N
XLogP4.28
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.68
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(3S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89352833
[(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-(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
[(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
[(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
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,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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)OC2COC3C2OC[C@H]3OC(=O)c2ccc(OC(=O)OCCCCOC(=O)C=C)cc2)cc1.
What is the InChIKey of [(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?
The InChIKey is NNQWBEAYVVNMQD-FOPJIALISA-N. The full InChI is InChI=1S/C36H38O16/c1-3-29(37)43-17-5-7-19-45-35(41)49-25-13-9-23(10-14-25)33(39)51-27-21-47-32-28(22-48-31(27)32)52-34(40)24-11-15-26(16-12-24)50-36(42)46-20-8-6-18-44-30(38)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 [(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?
[(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 has a molecular weight of 726.68 g/mol, XLogP of 4.28, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 89264192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).