[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-(4-methylphenoxy)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C21H28O8 — CID 46909940

IUPAC[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-(4-methylphenoxy)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCCC[C@@H]1OC[C@H]2O[C@@H](Oc3ccc(C)cc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O1
InChIInChI=1S/C21H28O8/c1-5-6-17-24-11-16-18(29-17)19(25-13(3)22)20(26-14(4)23)21(28-16)27-15-9-7-12(2)8-10-15/h7-10,16-21H,5-6,11H2,1-4H3/t16-,17-,18-,19+,20-,21-/m1/s1
InChIKeyDEJSTEGIHSSAQM-HUJIQXBTSA-N
MW408.45 g/mol
LogP2.50
Rot. Bonds6

About [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-(4-methylphenoxy)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-(4-methylphenoxy)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 46909940) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-(4-methylphenoxy)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

Compound Name[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-(4-methylphenoxy)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
PubChem CID46909940
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-(4-methylphenoxy)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCCC[C@@H]1OC[C@H]2O[C@@H](Oc3ccc(C)cc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O1
InChIInChI=1S/C21H28O8/c1-5-6-17-24-11-16-18(29-17)19(25-13(3)22)20(26-14(4)23)21(28-16)27-15-9-7-12(2)8-10-15/h7-10,16-21H,5-6,11H2,1-4H3/t16-,17-,18-,19+,20-,21-/m1/s1
InChIKeyDEJSTEGIHSSAQM-HUJIQXBTSA-N
XLogP2.50
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-(4-methylphenoxy)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate with MolForge

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Related Compounds

[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 102064281
[(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 11124503
[(2R,4aR,6S,7R,8S,8aR)-7,8-diacetyloxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-[2-(2-methoxyethoxy)ethoxy]benzoate
CID 59501804
[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 39355168
(7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 5125864
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate
CID 90441559
[(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)-6-methoxyquinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 136845661
[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2-anthracen-9-yl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 101232750
[(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,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate
CID 56833992
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-(4-methylphenoxy)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-(4-methylphenoxy)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 46909940) is [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-(4-methylphenoxy)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.
What is the SMILES notation for [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-(4-methylphenoxy)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The canonical SMILES for [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-(4-methylphenoxy)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CCC[C@@H]1OC[C@H]2O[C@@H](Oc3ccc(C)cc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O1.
What is the InChIKey of [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-(4-methylphenoxy)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The InChIKey is DEJSTEGIHSSAQM-HUJIQXBTSA-N. The full InChI is InChI=1S/C21H28O8/c1-5-6-17-24-11-16-18(29-17)19(25-13(3)22)20(26-14(4)23)21(28-16)27-15-9-7-12(2)8-10-15/h7-10,16-21H,5-6,11H2,1-4H3/t16-,17-,18-,19+,20-,21-/m1/s1.
What are the key properties of [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-(4-methylphenoxy)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-(4-methylphenoxy)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 408.45 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-(4-methylphenoxy)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 46909940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).