(4aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

C20H30O6Si — CID 117071050

IUPAC(4aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESCOc1ccc(CC2OC[C@H]3OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O2)cc1
InChIInChI=1S/C20H30O6Si/c1-20(2,3)27(5,6)26-18-17-15(24-19(18)21)12-23-16(25-17)11-13-7-9-14(22-4)10-8-13/h7-10,15-18H,11-12H2,1-6H3/t15-,16?,17+,18-/m1/s1
InChIKeyWOKDMNFFZGRQJZ-LGFRIEKESA-N
MW394.54 g/mol
LogP3.30
Rot. Bonds5

About (4aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

(4aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (PubChem CID 117071050) has the molecular formula C20H30O6Si and a molecular weight of 394.54 g/mol. Its IUPAC name is (4aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.

Molecular Properties

Compound Name(4aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
PubChem CID117071050
Molecular FormulaC20H30O6Si
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name(4aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESCOc1ccc(CC2OC[C@H]3OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O2)cc1
InChIInChI=1S/C20H30O6Si/c1-20(2,3)27(5,6)26-18-17-15(24-19(18)21)12-23-16(25-17)11-13-7-9-14(22-4)10-8-13/h7-10,15-18H,11-12H2,1-6H3/t15-,16?,17+,18-/m1/s1
InChIKeyWOKDMNFFZGRQJZ-LGFRIEKESA-N
XLogP3.30
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one with MolForge

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Related Compounds

(3aR,4R,5R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,7,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]dioxol-6-one
CID 11648370
(4-methoxyphenyl)methyl (1R,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodo-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 11670979
[(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
CID 11767246
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one
CID 101429250
(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one
CID 10876392
tert-butyl-[4-[(4-methoxyphenyl)methyl]phenoxy]-dimethylsilane
CID 23553287
[(2R,3R,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 102420199
2-[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-4-yl]ethanol
CID 139258670
[(4S,5S)-4-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11685963
tert-butyl-[(2S,3R,4S,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-2-methyloxan-3-yl]oxy-dimethylsilane
CID 134896322
(1R,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one
CID 71523770
ethyl (4R,5R,6S)-6-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate
CID 10697100

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The IUPAC name of (4aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (CID 117071050) is (4aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.
What is the SMILES notation for (4aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The canonical SMILES for (4aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is COc1ccc(CC2OC[C@H]3OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O2)cc1.
What is the InChIKey of (4aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The InChIKey is WOKDMNFFZGRQJZ-LGFRIEKESA-N. The full InChI is InChI=1S/C20H30O6Si/c1-20(2,3)27(5,6)26-18-17-15(24-19(18)21)12-23-16(25-17)11-13-7-9-14(22-4)10-8-13/h7-10,15-18H,11-12H2,1-6H3/t15-,16?,17+,18-/m1/s1.
What are the key properties of (4aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
(4aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one has a molecular weight of 394.54 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is sourced from PubChem (CID 117071050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).