[2-[4-(3,5-diacetyloxyphenyl)phenoxy]-6-ethyl-3,5-dimethyloxan-4-yl] acetate

C27H32O8 — CID 126575042

IUPAC[2-[4-(3,5-diacetyloxyphenyl)phenoxy]-6-ethyl-3,5-dimethyloxan-4-yl] acetate
SMILESCCC1OC(Oc2ccc(-c3cc(OC(C)=O)cc(OC(C)=O)c3)cc2)C(C)C(OC(C)=O)C1C
InChIInChI=1S/C27H32O8/c1-7-25-15(2)26(33-19(6)30)16(3)27(35-25)34-22-10-8-20(9-11-22)21-12-23(31-17(4)28)14-24(13-21)32-18(5)29/h8-16,25-27H,7H2,1-6H3
InChIKeyXFEZBYCJGWPDGS-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.92
Rot. Bonds7

About [2-[4-(3,5-diacetyloxyphenyl)phenoxy]-6-ethyl-3,5-dimethyloxan-4-yl] acetate

[2-[4-(3,5-diacetyloxyphenyl)phenoxy]-6-ethyl-3,5-dimethyloxan-4-yl] acetate (PubChem CID 126575042) has the molecular formula C27H32O8 and a molecular weight of 484.55 g/mol. Its IUPAC name is [2-[4-(3,5-diacetyloxyphenyl)phenoxy]-6-ethyl-3,5-dimethyloxan-4-yl] acetate.

Molecular Properties

Compound Name[2-[4-(3,5-diacetyloxyphenyl)phenoxy]-6-ethyl-3,5-dimethyloxan-4-yl] acetate
PubChem CID126575042
Molecular FormulaC27H32O8
Molecular Weight484.55 g/mol
Exact Mass484.21
IUPAC Name[2-[4-(3,5-diacetyloxyphenyl)phenoxy]-6-ethyl-3,5-dimethyloxan-4-yl] acetate
SMILESCCC1OC(Oc2ccc(-c3cc(OC(C)=O)cc(OC(C)=O)c3)cc2)C(C)C(OC(C)=O)C1C
InChIInChI=1S/C27H32O8/c1-7-25-15(2)26(33-19(6)30)16(3)27(35-25)34-22-10-8-20(9-11-22)21-12-23(31-17(4)28)14-24(13-21)32-18(5)29/h8-16,25-27H,7H2,1-6H3
InChIKeyXFEZBYCJGWPDGS-UHFFFAOYSA-N
XLogP4.92
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate
CID 90441559
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(4-methoxyphenoxy)-5-methyloxan-2-yl]methyl acetate
CID 59576451
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3,5-diacetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 15236161
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57343668
[(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate
CID 89211544
4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
CID 122587867
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-5-iodophenoxy)oxan-2-yl]methyl acetate
CID 11786803
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate
CID 67967713
[(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182084

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3,5-diacetyloxyphenyl)phenoxy]-6-ethyl-3,5-dimethyloxan-4-yl] acetate?
The IUPAC name of [2-[4-(3,5-diacetyloxyphenyl)phenoxy]-6-ethyl-3,5-dimethyloxan-4-yl] acetate (CID 126575042) is [2-[4-(3,5-diacetyloxyphenyl)phenoxy]-6-ethyl-3,5-dimethyloxan-4-yl] acetate.
What is the SMILES notation for [2-[4-(3,5-diacetyloxyphenyl)phenoxy]-6-ethyl-3,5-dimethyloxan-4-yl] acetate?
The canonical SMILES for [2-[4-(3,5-diacetyloxyphenyl)phenoxy]-6-ethyl-3,5-dimethyloxan-4-yl] acetate is CCC1OC(Oc2ccc(-c3cc(OC(C)=O)cc(OC(C)=O)c3)cc2)C(C)C(OC(C)=O)C1C.
What is the InChIKey of [2-[4-(3,5-diacetyloxyphenyl)phenoxy]-6-ethyl-3,5-dimethyloxan-4-yl] acetate?
The InChIKey is XFEZBYCJGWPDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O8/c1-7-25-15(2)26(33-19(6)30)16(3)27(35-25)34-22-10-8-20(9-11-22)21-12-23(31-17(4)28)14-24(13-21)32-18(5)29/h8-16,25-27H,7H2,1-6H3.
What are the key properties of [2-[4-(3,5-diacetyloxyphenyl)phenoxy]-6-ethyl-3,5-dimethyloxan-4-yl] acetate?
[2-[4-(3,5-diacetyloxyphenyl)phenoxy]-6-ethyl-3,5-dimethyloxan-4-yl] acetate has a molecular weight of 484.55 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3,5-diacetyloxyphenyl)phenoxy]-6-ethyl-3,5-dimethyloxan-4-yl] acetate is sourced from PubChem (CID 126575042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).