[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

C44H44O11 — CID 58264564

IUPAC[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
SMILESCCC(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)/C=C/c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C44H44O11/c1-3-29(2)42(46)50-26-8-7-25-49-35-20-16-33(17-21-35)43(47)53-36-22-18-34(19-23-36)44(48)55-38-28-52-40-37(27-51-41(38)40)54-39(45)24-13-30-11-14-32(15-12-30)31-9-5-4-6-10-31/h4-6,9-24,29,37-38,40-41H,3,7-8,25-28H2,1-2H3/b24-13+/t29?,37-,38+,40-,41-/m1/s1
InChIKeyPYPQBSFIJXAWDJ-LKPDJXELSA-N
MW748.82 g/mol
LogP7.27
Rot. Bonds16

About [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

[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 (PubChem CID 58264564) has the molecular formula C44H44O11 and a molecular weight of 748.82 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58264564
Molecular FormulaC44H44O11
Molecular Weight748.82 g/mol
Exact Mass748.29
IUPAC Name[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
SMILESCCC(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)/C=C/c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C44H44O11/c1-3-29(2)42(46)50-26-8-7-25-49-35-20-16-33(17-21-35)43(47)53-36-22-18-34(19-23-36)44(48)55-38-28-52-40-37(27-51-41(38)40)54-39(45)24-13-30-11-14-32(15-12-30)31-9-5-4-6-10-31/h4-6,9-24,29,37-38,40-41H,3,7-8,25-28H2,1-2H3/b24-13+/t29?,37-,38+,40-,41-/m1/s1
InChIKeyPYPQBSFIJXAWDJ-LKPDJXELSA-N
XLogP7.27
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.82
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[[(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 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-[[(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
[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
[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-[[(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-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 76574853
[(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
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029
6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate
CID 153465431
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448
(4-carbonochloridoylphenyl) 4-methoxybenzoate;[(3R,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;methane;[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 160660817
5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate
CID 59668531

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)/C=C/c3ccc(-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is PYPQBSFIJXAWDJ-LKPDJXELSA-N. The full InChI is InChI=1S/C44H44O11/c1-3-29(2)42(46)50-26-8-7-25-49-35-20-16-33(17-21-35)43(47)53-36-22-18-34(19-23-36)44(48)55-38-28-52-40-37(27-51-41(38)40)54-39(45)24-13-30-11-14-32(15-12-30)31-9-5-4-6-10-31/h4-6,9-24,29,37-38,40-41H,3,7-8,25-28H2,1-2H3/b24-13+/t29?,37-,38+,40-,41-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 748.82 g/mol, XLogP of 7.27, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58264564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).