[2-acetyloxy-4-[(2R,3R)-2-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl] acetate

C40H34O14 — CID 46226511

IUPAC[2-acetyloxy-4-[(2R,3R)-2-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl] acetate
SMILESCC(=O)Oc1cc(/C=C/c2ccc3c(c2)O[C@H](c2ccc(OC(C)=O)c(OC(C)=O)c2)[C@@H](c2cc(OC(C)=O)cc(OC(C)=O)c2)O3)cc(OC(C)=O)c1
InChIInChI=1S/C40H34O14/c1-21(41)47-31-13-28(14-32(19-31)48-22(2)42)8-7-27-9-11-36-37(15-27)54-39(29-10-12-35(51-25(5)45)38(18-29)52-26(6)46)40(53-36)30-16-33(49-23(3)43)20-34(17-30)50-24(4)44/h7-20,39-40H,1-6H3/b8-7+/t39-,40-/m1/s1
InChIKeyKAQQOVHKJUUWBV-WLGFPTLXSA-N
MW738.70 g/mol
LogP6.66
Rot. Bonds10

About [2-acetyloxy-4-[(2R,3R)-2-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl] acetate

[2-acetyloxy-4-[(2R,3R)-2-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl] acetate (PubChem CID 46226511) has the molecular formula C40H34O14 and a molecular weight of 738.70 g/mol. Its IUPAC name is [2-acetyloxy-4-[(2R,3R)-2-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[(2R,3R)-2-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl] acetate
PubChem CID46226511
Molecular FormulaC40H34O14
Molecular Weight738.70 g/mol
Exact Mass738.19
IUPAC Name[2-acetyloxy-4-[(2R,3R)-2-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl] acetate
SMILESCC(=O)Oc1cc(/C=C/c2ccc3c(c2)O[C@H](c2ccc(OC(C)=O)c(OC(C)=O)c2)[C@@H](c2cc(OC(C)=O)cc(OC(C)=O)c2)O3)cc(OC(C)=O)c1
InChIInChI=1S/C40H34O14/c1-21(41)47-31-13-28(14-32(19-31)48-22(2)42)8-7-27-9-11-36-37(15-27)54-39(29-10-12-35(51-25(5)45)38(18-29)52-26(6)46)40(53-36)30-16-33(49-23(3)43)20-34(17-30)50-24(4)44/h7-20,39-40H,1-6H3/b8-7+/t39-,40-/m1/s1
InChIKeyKAQQOVHKJUUWBV-WLGFPTLXSA-N
XLogP6.66
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.70
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-2-[(2S,3S)-6-acetyloxy-2-(4-acetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate
CID 53307292
[(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14079030
4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
CID 163190490
4-[2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol
CID 135057347
[3-acetyloxy-5-[2-(3,4,5-triacetyloxyphenyl)ethenyl]phenyl] acetate
CID 77188815
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
[3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
CID 118227225
[2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 11259330
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740
[4-[4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 5064558
[2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate
CID 68612439
[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 9498525

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[(2R,3R)-2-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[(2R,3R)-2-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl] acetate (CID 46226511) is [2-acetyloxy-4-[(2R,3R)-2-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[(2R,3R)-2-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[(2R,3R)-2-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl] acetate is CC(=O)Oc1cc(/C=C/c2ccc3c(c2)O[C@H](c2ccc(OC(C)=O)c(OC(C)=O)c2)[C@@H](c2cc(OC(C)=O)cc(OC(C)=O)c2)O3)cc(OC(C)=O)c1.
What is the InChIKey of [2-acetyloxy-4-[(2R,3R)-2-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl] acetate?
The InChIKey is KAQQOVHKJUUWBV-WLGFPTLXSA-N. The full InChI is InChI=1S/C40H34O14/c1-21(41)47-31-13-28(14-32(19-31)48-22(2)42)8-7-27-9-11-36-37(15-27)54-39(29-10-12-35(51-25(5)45)38(18-29)52-26(6)46)40(53-36)30-16-33(49-23(3)43)20-34(17-30)50-24(4)44/h7-20,39-40H,1-6H3/b8-7+/t39-,40-/m1/s1.
What are the key properties of [2-acetyloxy-4-[(2R,3R)-2-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl] acetate?
[2-acetyloxy-4-[(2R,3R)-2-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl] acetate has a molecular weight of 738.70 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[(2R,3R)-2-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl] acetate is sourced from PubChem (CID 46226511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).