[3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate

C28H26O8 — CID 139828502

IUPAC[3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=CC(O)c2ccc(OCc3ccccc3)cc2OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C28H26O8/c1-18(29)34-24-11-9-22(27(16-24)35-19(2)30)10-14-26(32)25-13-12-23(15-28(25)36-20(3)31)33-17-21-7-5-4-6-8-21/h4-16,26,32H,17H2,1-3H3
InChIKeyHPMVRFWCGJJSMP-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.79
Rot. Bonds9

About [3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate

[3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate (PubChem CID 139828502) has the molecular formula C28H26O8 and a molecular weight of 490.51 g/mol. Its IUPAC name is [3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate
PubChem CID139828502
Molecular FormulaC28H26O8
Molecular Weight490.51 g/mol
Exact Mass490.16
IUPAC Name[3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=CC(O)c2ccc(OCc3ccccc3)cc2OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C28H26O8/c1-18(29)34-24-11-9-22(27(16-24)35-19(2)30)10-14-26(32)25-13-12-23(15-28(25)36-20(3)31)33-17-21-7-5-4-6-8-21/h4-16,26,32H,17H2,1-3H3
InChIKeyHPMVRFWCGJJSMP-UHFFFAOYSA-N
XLogP4.79
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(2-acetyloxy-4-hydroxyphenyl)-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] acetate
CID 139828158
3-[2,4-bis(phenylmethoxy)phenyl]-1-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-ol
CID 139828511
1-[2,4-bis(phenylmethoxy)phenyl]-3-(2,4-diethoxyphenyl)prop-2-en-1-ol
CID 139828116
[4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate
CID 139828645
1-(4-ethoxy-2-phenylmethoxyphenyl)-3-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-ol
CID 139828459
[3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate
CID 139828437
2-[3-(2,4-diethoxyphenyl)-1-hydroxyprop-2-enyl]-5-phenylmethoxyphenol
CID 139828265
[4-[3-(2,4-diethoxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] acetate
CID 139828284
4-[3-hydroxy-3-(2-methoxy-4-phenylmethoxyphenyl)prop-1-enyl]benzene-1,3-diol
CID 139828129
2-[3-hydroxy-3-(4-methoxy-2-phenylmethoxyphenyl)prop-1-enyl]-5-methoxyphenol
CID 139828577
[2,4-bis(phenylmethoxy)phenyl] acetate
CID 57281184
5-ethoxy-2-[3-hydroxy-3-(4-methoxy-2-phenylmethoxyphenyl)prop-1-enyl]phenol
CID 139828357

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate (CID 139828502) is [3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(C=CC(O)c2ccc(OCc3ccccc3)cc2OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of [3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate?
The InChIKey is HPMVRFWCGJJSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O8/c1-18(29)34-24-11-9-22(27(16-24)35-19(2)30)10-14-26(32)25-13-12-23(15-28(25)36-20(3)31)33-17-21-7-5-4-6-8-21/h4-16,26,32H,17H2,1-3H3.
What are the key properties of [3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate?
[3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate has a molecular weight of 490.51 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 139828502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).