(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

C63H61ClO20 — CID 160660817

IUPAC(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
SMILESC.COc1ccc(/C=C/C(=O)O[C@H]2COC3C2OC[C@H]3O)cc1.COc1ccc(/C=C/C(=O)O[C@H]2COC3C2OC[C@H]3OC(=O)c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1.COc1ccc(C(=O)Oc2ccc(C(=O)Cl)cc2)cc1
InChIInChI=1S/C31H28O10.C16H18O6.C15H11ClO4.CH4/c1-35-22-10-3-19(4-11-22)5-16-27(32)40-25-17-37-29-26(18-38-28(25)29)41-31(34)21-8-14-24(15-9-21)39-30(33)20-6-12-23(36-2)13-7-20;1-19-11-5-2-10(3-6-11)4-7-14(18)22-13-9-21-15-12(17)8-20-16(13)15;1-19-12-6-4-11(5-7-12)15(18)20-13-8-2-10(3-9-13)14(16)17;/h3-16,25-26,28-29H,17-18H2,1-2H3;2-7,12-13,15-17H,8-9H2,1H3;2-9H,1H3;1H4/b16-5+;7-4+;;/t25-,26+,28?,29?;12-,13+,15?,16?;;/m01../s1
InChIKeyRLQMHYDTYVZPHE-KONJWFMKSA-N
MW1173.61 g/mol
LogP8.58
Rot. Bonds17

About (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

(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 (PubChem CID 160660817) has the molecular formula C63H61ClO20 and a molecular weight of 1173.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160660817
Molecular FormulaC63H61ClO20
Molecular Weight1173.61 g/mol
Exact Mass1172.34
IUPAC Name(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
SMILESC.COc1ccc(/C=C/C(=O)O[C@H]2COC3C2OC[C@H]3O)cc1.COc1ccc(/C=C/C(=O)O[C@H]2COC3C2OC[C@H]3OC(=O)c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1.COc1ccc(C(=O)Oc2ccc(C(=O)Cl)cc2)cc1
InChIInChI=1S/C31H28O10.C16H18O6.C15H11ClO4.CH4/c1-35-22-10-3-19(4-11-22)5-16-27(32)40-25-17-37-29-26(18-38-28(25)29)41-31(34)21-8-14-24(15-9-21)39-30(33)20-6-12-23(36-2)13-7-20;1-19-11-5-2-10(3-6-11)4-7-14(18)22-13-9-21-15-12(17)8-20-16(13)15;1-19-12-6-4-11(5-7-12)15(18)20-13-8-2-10(3-9-13)14(16)17;/h3-16,25-26,28-29H,17-18H2,1-2H3;2-7,12-13,15-17H,8-9H2,1H3;2-9H,1H3;1H4/b16-5+;7-4+;;/t25-,26+,28?,29?;12-,13+,15?,16?;;/m01../s1
InChIKeyRLQMHYDTYVZPHE-KONJWFMKSA-N
XLogP8.58
TPSA242.64 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.61
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[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
[(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
[6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
CID 76745950
[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
[6-(4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 59583993
[(3R,3aR,6R,6aR)-6-(4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 88981890
[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
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725
[(3S,3aR,6R,6aR)-6-[4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-(4-methoxycarbonyloxyphenyl)ethenyl]benzoate
CID 122417116
[4-[[(3aR,6S,6aR)-6-[4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-prop-2-enoyloxybenzoate
CID 140904819
[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-[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.COc1ccc(/C=C/C(=O)O[C@H]2COC3C2OC[C@H]3O)cc1.COc1ccc(/C=C/C(=O)O[C@H]2COC3C2OC[C@H]3OC(=O)c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1.COc1ccc(C(=O)Oc2ccc(C(=O)Cl)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is RLQMHYDTYVZPHE-KONJWFMKSA-N. The full InChI is InChI=1S/C31H28O10.C16H18O6.C15H11ClO4.CH4/c1-35-22-10-3-19(4-11-22)5-16-27(32)40-25-17-37-29-26(18-38-28(25)29)41-31(34)21-8-14-24(15-9-21)39-30(33)20-6-12-23(36-2)13-7-20;1-19-11-5-2-10(3-6-11)4-7-14(18)22-13-9-21-15-12(17)8-20-16(13)15;1-19-12-6-4-11(5-7-12)15(18)20-13-8-2-10(3-9-13)14(16)17;/h3-16,25-26,28-29H,17-18H2,1-2H3;2-7,12-13,15-17H,8-9H2,1H3;2-9H,1H3;1H4/b16-5+;7-4+;;/t25-,26+,28?,29?;12-,13+,15?,16?;;/m01../s1.
What are the key properties of (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?
(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 has a molecular weight of 1173.61 g/mol, XLogP of 8.58, 17 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160660817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).