3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate

C28H30O10 — CID 163044614

IUPAC3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate
SMILESCOc1cc(C=CCOC(C)=O)cc(-c2cc(C=CCOC(C)=O)cc(OC)c2OC(C)=O)c1OC(C)=O
InChIInChI=1S/C28H30O10/c1-17(29)35-11-7-9-21-13-23(27(37-19(3)31)25(15-21)33-5)24-14-22(10-8-12-36-18(2)30)16-26(34-6)28(24)38-20(4)32/h7-10,13-16H,11-12H2,1-6H3
InChIKeyJRWMFQAFQHDPQZ-UHFFFAOYSA-N
MW526.54 g/mol
LogP4.37
Rot. Bonds11

About 3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate

3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate (PubChem CID 163044614) has the molecular formula C28H30O10 and a molecular weight of 526.54 g/mol. Its IUPAC name is 3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate.

Molecular Properties

Compound Name3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate
PubChem CID163044614
Molecular FormulaC28H30O10
Molecular Weight526.54 g/mol
Exact Mass526.18
IUPAC Name3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate
SMILESCOc1cc(C=CCOC(C)=O)cc(-c2cc(C=CCOC(C)=O)cc(OC)c2OC(C)=O)c1OC(C)=O
InChIInChI=1S/C28H30O10/c1-17(29)35-11-7-9-21-13-23(27(37-19(3)31)25(15-21)33-5)24-14-22(10-8-12-36-18(2)30)16-26(34-6)28(24)38-20(4)32/h7-10,13-16H,11-12H2,1-6H3
InChIKeyJRWMFQAFQHDPQZ-UHFFFAOYSA-N
XLogP4.37
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4,5-trimethoxyphenyl)prop-2-enyl acetate
CID 162966956
3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate
CID 162915010
3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl acetate
CID 613644
(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid
CID 10743045
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
[2,6-dimethoxy-4-[(E)-3-(2-methoxyphenoxy)prop-1-enyl]phenyl] acetate
CID 13436223
[4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate
CID 169462842
[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] (2S)-2-methylbutanoate
CID 163106733
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 134156123
[(E)-3-[3,5-dimethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] acetate
CID 14130917
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl 2-methylprop-2-enoate
CID 139950809

Frequently Asked Questions

What is the IUPAC name of 3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate?
The IUPAC name of 3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate (CID 163044614) is 3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate.
What is the SMILES notation for 3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate?
The canonical SMILES for 3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate is COc1cc(C=CCOC(C)=O)cc(-c2cc(C=CCOC(C)=O)cc(OC)c2OC(C)=O)c1OC(C)=O.
What is the InChIKey of 3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate?
The InChIKey is JRWMFQAFQHDPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O10/c1-17(29)35-11-7-9-21-13-23(27(37-19(3)31)25(15-21)33-5)24-14-22(10-8-12-36-18(2)30)16-26(34-6)28(24)38-20(4)32/h7-10,13-16H,11-12H2,1-6H3.
What are the key properties of 3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate?
3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate has a molecular weight of 526.54 g/mol, XLogP of 4.37, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate is sourced from PubChem (CID 163044614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).