[(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate

C24H24N2O6 — CID 90684862

IUPAC[(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate
SMILESNc1ccc(C=CC(=O)O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)C=Cc2ccc(N)cc2)cc1
InChIInChI=1S/C24H24N2O6/c25-17-7-1-15(2-8-17)5-11-21(27)31-19-13-29-24-20(14-30-23(19)24)32-22(28)12-6-16-3-9-18(26)10-4-16/h1-12,19-20,23-24H,13-14,25-26H2/t19-,20+,23-,24-/m1/s1
InChIKeyPZRSWLAKRIBGQF-WNXIRNOKSA-N
MW436.46 g/mol
LogP2.20
Rot. Bonds6

About [(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate

[(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate (PubChem CID 90684862) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate
PubChem CID90684862
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name[(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate
SMILESNc1ccc(C=CC(=O)O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)C=Cc2ccc(N)cc2)cc1
InChIInChI=1S/C24H24N2O6/c25-17-7-1-15(2-8-17)5-11-21(27)31-19-13-29-24-20(14-30-23(19)24)32-22(28)12-6-16-3-9-18(26)10-4-16/h1-12,19-20,23-24H,13-14,25-26H2/t19-,20+,23-,24-/m1/s1
InChIKeyPZRSWLAKRIBGQF-WNXIRNOKSA-N
XLogP2.20
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,3aR,6R,6aR)-6-[3-(4-methylphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-methylphenyl)prop-2-enoate
CID 59076001
[(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 174114735
[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
[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 174261069
oxolan-3-yl (E)-3-(4-aminophenyl)prop-2-enoate
CID 115342528
[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
[(3aR,6S,6aS)-6-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-methylphenyl)prop-2-enoate
CID 59642234
[(3aR,6S,6aS)-6-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 58234126
[(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)prop-2-enoate
CID 59915667
[(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-[(E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoate
CID 59583954
(3,4-dimethylcyclohexyl) (E)-3-(4-aminophenyl)prop-2-enoate
CID 115342533

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate?
The IUPAC name of [(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate (CID 90684862) is [(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate.
What is the SMILES notation for [(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate?
The canonical SMILES for [(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate is Nc1ccc(C=CC(=O)O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)C=Cc2ccc(N)cc2)cc1.
What is the InChIKey of [(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate?
The InChIKey is PZRSWLAKRIBGQF-WNXIRNOKSA-N. The full InChI is InChI=1S/C24H24N2O6/c25-17-7-1-15(2-8-17)5-11-21(27)31-19-13-29-24-20(14-30-23(19)24)32-22(28)12-6-16-3-9-18(26)10-4-16/h1-12,19-20,23-24H,13-14,25-26H2/t19-,20+,23-,24-/m1/s1.
What are the key properties of [(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate?
[(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate has a molecular weight of 436.46 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate is sourced from PubChem (CID 90684862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).