[3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)propyl] acetate

C25H30O10 — CID 50909253

IUPAC[3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)propyl] acetate
SMILESCOc1cc(C(OC(C)=O)C(COC(C)=O)Oc2c(OC)cc(C)cc2OC)ccc1OC(C)=O
InChIInChI=1S/C25H30O10/c1-14-10-21(30-6)25(22(11-14)31-7)35-23(13-32-15(2)26)24(34-17(4)28)18-8-9-19(33-16(3)27)20(12-18)29-5/h8-12,23-24H,13H2,1-7H3
InChIKeyDFCPQHDMNYCWRR-UHFFFAOYSA-N
MW490.51 g/mol
LogP3.56
Rot. Bonds11

About [3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)propyl] acetate

[3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)propyl] acetate (PubChem CID 50909253) has the molecular formula C25H30O10 and a molecular weight of 490.51 g/mol. Its IUPAC name is [3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)propyl] acetate
PubChem CID50909253
Molecular FormulaC25H30O10
Molecular Weight490.51 g/mol
Exact Mass490.18
IUPAC Name[3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)propyl] acetate
SMILESCOc1cc(C(OC(C)=O)C(COC(C)=O)Oc2c(OC)cc(C)cc2OC)ccc1OC(C)=O
InChIInChI=1S/C25H30O10/c1-14-10-21(30-6)25(22(11-14)31-7)35-23(13-32-15(2)26)24(34-17(4)28)18-8-9-19(33-16(3)27)20(12-18)29-5/h8-12,23-24H,13H2,1-7H3
InChIKeyDFCPQHDMNYCWRR-UHFFFAOYSA-N
XLogP3.56
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.56
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-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-3-[4-[1,3-diacetyloxy-1-(4-acetyloxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propyl] acetate
CID 50909256
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl (E)-3-[4-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 10327709
[4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate
CID 100971538
[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl] acetate
CID 174288850
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2S,3S)-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]oxan-3-yl] acetate
CID 102069851
[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
CID 100971541
[4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate
CID 171250068
[(1R,2R)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate
CID 38347535
[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230459
[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230487
ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate
CID 171243336
methyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate
CID 10347944

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)propyl] acetate?
The IUPAC name of [3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)propyl] acetate (CID 50909253) is [3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)propyl] acetate.
What is the SMILES notation for [3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)propyl] acetate?
The canonical SMILES for [3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)propyl] acetate is COc1cc(C(OC(C)=O)C(COC(C)=O)Oc2c(OC)cc(C)cc2OC)ccc1OC(C)=O.
What is the InChIKey of [3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)propyl] acetate?
The InChIKey is DFCPQHDMNYCWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O10/c1-14-10-21(30-6)25(22(11-14)31-7)35-23(13-32-15(2)26)24(34-17(4)28)18-8-9-19(33-16(3)27)20(12-18)29-5/h8-12,23-24H,13H2,1-7H3.
What are the key properties of [3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)propyl] acetate?
[3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)propyl] acetate has a molecular weight of 490.51 g/mol, XLogP of 3.56, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)propyl] acetate is sourced from PubChem (CID 50909253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).