methyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate

C22H32O7Si — CID 16720996

IUPACmethyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@@H]2CO[C@@H](c3ccc(OC)cc3)O[C@H]2CCC([Si](C)(C)C)C1=O
InChIInChI=1S/C22H32O7Si/c1-25-15-8-6-14(7-9-15)22-27-13-18-16(29-22)10-11-19(30(3,4)5)21(24)17(28-18)12-20(23)26-2/h6-9,16-19,22H,10-13H2,1-5H3/t16-,17-,18+,19?,22+/m0/s1
InChIKeyFPNWJHMODKKXTD-VKKCSBIKSA-N
MW436.58 g/mol
LogP3.50
Rot. Bonds5

About methyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate

methyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate (PubChem CID 16720996) has the molecular formula C22H32O7Si and a molecular weight of 436.58 g/mol. Its IUPAC name is methyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate
PubChem CID16720996
Molecular FormulaC22H32O7Si
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Namemethyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@@H]2CO[C@@H](c3ccc(OC)cc3)O[C@H]2CCC([Si](C)(C)C)C1=O
InChIInChI=1S/C22H32O7Si/c1-25-15-8-6-14(7-9-15)22-27-13-18-16(29-22)10-11-19(30(3,4)5)21(24)17(28-18)12-20(23)26-2/h6-9,16-19,22H,10-13H2,1-5H3/t16-,17-,18+,19?,22+/m0/s1
InChIKeyFPNWJHMODKKXTD-VKKCSBIKSA-N
XLogP3.50
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane
CID 11034557
(4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167262418
(2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol
CID 102317710
(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde
CID 132574699
(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 86310159
2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone
CID 71665514
3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol
CID 15965856
N-[(2S,4aR,6S,7R,8R,8aS)-6,8-dihydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11896041
N-[(2R,4aS,6S,7R,8S,8aR)-6,8-dihydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 129441479
CID 59269508
CID 59269508
(1R)-1-[(2S,4R,4aR,6R,8aS)-2,6-bis(4-methoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 102288303
2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 13478629

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate?
The IUPAC name of methyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate (CID 16720996) is methyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate is COC(=O)C[C@@H]1O[C@@H]2CO[C@@H](c3ccc(OC)cc3)O[C@H]2CCC([Si](C)(C)C)C1=O.
What is the InChIKey of methyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate?
The InChIKey is FPNWJHMODKKXTD-VKKCSBIKSA-N. The full InChI is InChI=1S/C22H32O7Si/c1-25-15-8-6-14(7-9-15)22-27-13-18-16(29-22)10-11-19(30(3,4)5)21(24)17(28-18)12-20(23)26-2/h6-9,16-19,22H,10-13H2,1-5H3/t16-,17-,18+,19?,22+/m0/s1.
What are the key properties of methyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate?
methyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate has a molecular weight of 436.58 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate is sourced from PubChem (CID 16720996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).