[4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate

C43H40O12 — CID 91190279

IUPAC[4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
SMILESC=CC(=O)OCCCCOc1ccc(-c2ccc(C=CC(=O)O[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H40O12/c1-3-38(44)50-25-5-4-24-49-34-19-11-30(12-20-34)29-9-6-28(7-10-29)8-23-39(45)54-36-26-51-41-37(27-52-40(36)41)55-43(47)32-15-21-35(22-16-32)53-42(46)31-13-17-33(48-2)18-14-31/h3,6-23,36-37,40-41H,1,4-5,24-27H2,2H3/t36-,37+,40+,41+/m0/s1
InChIKeyJFPRCKAGCSWADV-IBXOARDASA-N
MW748.78 g/mol
LogP6.42
Rot. Bonds16

About [4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate

[4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate (PubChem CID 91190279) has the molecular formula C43H40O12 and a molecular weight of 748.78 g/mol. Its IUPAC name is [4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
PubChem CID91190279
Molecular FormulaC43H40O12
Molecular Weight748.78 g/mol
Exact Mass748.25
IUPAC Name[4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
SMILESC=CC(=O)OCCCCOc1ccc(-c2ccc(C=CC(=O)O[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H40O12/c1-3-38(44)50-25-5-4-24-49-34-19-11-30(12-20-34)29-9-6-28(7-10-29)8-23-39(45)54-36-26-51-41-37(27-52-40(36)41)55-43(47)32-15-21-35(22-16-32)53-42(46)31-13-17-33(48-2)18-14-31/h3,6-23,36-37,40-41H,1,4-5,24-27H2,2H3/t36-,37+,40+,41+/m0/s1
InChIKeyJFPRCKAGCSWADV-IBXOARDASA-N
XLogP6.42
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.78
LogP ≤ 56.42
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate with MolForge

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Related Compounds

[4-[[(3R,3aR,6S,6aR)-3-[3-(4-phenylphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90790102
[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
[4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 58251755
[4-[(E)-3-oxo-3-[[(3R,6R)-3-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]prop-1-enyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 169315929
[4-[[(3R,3aR,6S,6aR)-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 58264564
[(3S,3aR,6R,6aR)-6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 122417117
[(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
[(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
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[(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
[(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 [4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate (CID 91190279) is [4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate is C=CC(=O)OCCCCOc1ccc(-c2ccc(C=CC(=O)O[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
The InChIKey is JFPRCKAGCSWADV-IBXOARDASA-N. The full InChI is InChI=1S/C43H40O12/c1-3-38(44)50-25-5-4-24-49-34-19-11-30(12-20-34)29-9-6-28(7-10-29)8-23-39(45)54-36-26-51-41-37(27-52-40(36)41)55-43(47)32-15-21-35(22-16-32)53-42(46)31-13-17-33(48-2)18-14-31/h3,6-23,36-37,40-41H,1,4-5,24-27H2,2H3/t36-,37+,40+,41+/m0/s1.
What are the key properties of [4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
[4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate has a molecular weight of 748.78 g/mol, XLogP of 6.42, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 91190279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).