3-[3,4-bis(oxan-2-yloxy)phenyl]prop-2-enyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

C28H32O8 — CID 54211473

IUPAC3-[3,4-bis(oxan-2-yloxy)phenyl]prop-2-enyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)c(O)c1)OCC=Cc1ccc(OC2CCCCO2)c(OC2CCCCO2)c1
InChIInChI=1S/C28H32O8/c29-22-12-9-21(18-23(22)30)11-14-26(31)32-17-5-6-20-10-13-24(35-27-7-1-3-15-33-27)25(19-20)36-28-8-2-4-16-34-28/h5-6,9-14,18-19,27-30H,1-4,7-8,15-17H2
InChIKeyPWGCXVXPVCTXNA-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.18
Rot. Bonds9

About 3-[3,4-bis(oxan-2-yloxy)phenyl]prop-2-enyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

3-[3,4-bis(oxan-2-yloxy)phenyl]prop-2-enyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 54211473) has the molecular formula C28H32O8 and a molecular weight of 496.56 g/mol. Its IUPAC name is 3-[3,4-bis(oxan-2-yloxy)phenyl]prop-2-enyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name3-[3,4-bis(oxan-2-yloxy)phenyl]prop-2-enyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID54211473
Molecular FormulaC28H32O8
Molecular Weight496.56 g/mol
Exact Mass496.21
IUPAC Name3-[3,4-bis(oxan-2-yloxy)phenyl]prop-2-enyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)c(O)c1)OCC=Cc1ccc(OC2CCCCO2)c(OC2CCCCO2)c1
InChIInChI=1S/C28H32O8/c29-22-12-9-21(18-23(22)30)11-14-26(31)32-17-5-6-20-10-13-24(35-27-7-1-3-15-33-27)25(19-20)36-28-8-2-4-16-34-28/h5-6,9-14,18-19,27-30H,1-4,7-8,15-17H2
InChIKeyPWGCXVXPVCTXNA-UHFFFAOYSA-N
XLogP5.18
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 56925805
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 153435564
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 146223495
ethyl (6E)-7-[3-methoxy-4-(oxan-2-yloxy)phenyl]-4-[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]-5-oxohepta-3,6-dienoate
CID 123526731
oxan-2-yl 3-(4-hydroxyphenyl)prop-2-enoate
CID 77389680
1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone
CID 121005777
(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 11547723
3-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-N,N-dimethylprop-2-enamide
CID 68712752
4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxybenzoic acid
CID 11005311
1-[4-[(E)-3-(oxan-2-yloxy)prop-1-enyl]phenyl]ethanone
CID 11817824
ethyl (E)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enoate
CID 142704315
2-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane
CID 46182882

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(oxan-2-yloxy)phenyl]prop-2-enyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of 3-[3,4-bis(oxan-2-yloxy)phenyl]prop-2-enyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 54211473) is 3-[3,4-bis(oxan-2-yloxy)phenyl]prop-2-enyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 3-[3,4-bis(oxan-2-yloxy)phenyl]prop-2-enyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for 3-[3,4-bis(oxan-2-yloxy)phenyl]prop-2-enyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)c(O)c1)OCC=Cc1ccc(OC2CCCCO2)c(OC2CCCCO2)c1.
What is the InChIKey of 3-[3,4-bis(oxan-2-yloxy)phenyl]prop-2-enyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is PWGCXVXPVCTXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O8/c29-22-12-9-21(18-23(22)30)11-14-26(31)32-17-5-6-20-10-13-24(35-27-7-1-3-15-33-27)25(19-20)36-28-8-2-4-16-34-28/h5-6,9-14,18-19,27-30H,1-4,7-8,15-17H2.
What are the key properties of 3-[3,4-bis(oxan-2-yloxy)phenyl]prop-2-enyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
3-[3,4-bis(oxan-2-yloxy)phenyl]prop-2-enyl 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 496.56 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis(oxan-2-yloxy)phenyl]prop-2-enyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 54211473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).