[(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

C24H22O9 — CID 88981890

IUPAC[(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
SMILESC=CC(=O)Oc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H22O9/c1-3-20(25)31-17-10-6-15(7-11-17)24(27)33-19-13-30-21-18(12-29-22(19)21)32-23(26)14-4-8-16(28-2)9-5-14/h3-11,18-19,21-22H,1,12-13H2,2H3/t18-,19-,21-,22-/m1/s1
InChIKeyKJNPQYIUSIKTAE-UGESXGAOSA-N
MW454.43 g/mol
LogP2.34
Rot. Bonds7

About [(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

[(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 (PubChem CID 88981890) has the molecular formula C24H22O9 and a molecular weight of 454.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID88981890
Molecular FormulaC24H22O9
Molecular Weight454.43 g/mol
Exact Mass454.13
IUPAC Name[(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
SMILESC=CC(=O)Oc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H22O9/c1-3-20(25)31-17-10-6-15(7-11-17)24(27)33-19-13-30-21-18(12-29-22(19)21)32-23(26)14-4-8-16(28-2)9-5-14/h3-11,18-19,21-22H,1,12-13H2,2H3/t18-,19-,21-,22-/m1/s1
InChIKeyKJNPQYIUSIKTAE-UGESXGAOSA-N
XLogP2.34
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[6-(4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 59583993
[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
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725
[(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
[(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
[(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 70973267
[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
[(6R)-6-(4-hydroperoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;bis(4-hydroxybutyl prop-2-enoate);hydrate
CID 153354446
[4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate
CID 175180073
[6-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoate
CID 59584005
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC(=O)Oc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(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?
The InChIKey is KJNPQYIUSIKTAE-UGESXGAOSA-N. The full InChI is InChI=1S/C24H22O9/c1-3-20(25)31-17-10-6-15(7-11-17)24(27)33-19-13-30-21-18(12-29-22(19)21)32-23(26)14-4-8-16(28-2)9-5-14/h3-11,18-19,21-22H,1,12-13H2,2H3/t18-,19-,21-,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 454.43 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 88981890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).