tert-butyl 2-[(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate

C22H39NO8Si — CID 58766087

IUPACtert-butyl 2-[(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)OC2[C@H]1CO[C@]1(COC(C)(C)O1)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H39NO8Si/c1-19(2,3)29-15(24)11-23-14-12-26-22(13-27-21(7,8)31-22)17(16(14)28-18(23)25)30-32(9,10)20(4,5)6/h14,16-17H,11-13H2,1-10H3/t14-,16?,17+,22+/m1/s1
InChIKeyOAENYUJBLLTUPP-YTKAPVGKSA-N
MW473.64 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl 2-[(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate

tert-butyl 2-[(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate (PubChem CID 58766087) has the molecular formula C22H39NO8Si and a molecular weight of 473.64 g/mol. Its IUPAC name is tert-butyl 2-[(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate
PubChem CID58766087
Molecular FormulaC22H39NO8Si
Molecular Weight473.64 g/mol
Exact Mass473.24
IUPAC Nametert-butyl 2-[(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)OC2[C@H]1CO[C@]1(COC(C)(C)O1)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H39NO8Si/c1-19(2,3)29-15(24)11-23-14-12-26-22(13-27-21(7,8)31-22)17(16(14)28-18(23)25)30-32(9,10)20(4,5)6/h14,16-17H,11-13H2,1-10H3/t14-,16?,17+,22+/m1/s1
InChIKeyOAENYUJBLLTUPP-YTKAPVGKSA-N
XLogP3.42
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate with MolForge

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Related Compounds

tert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819333
tert-butyl (3aS,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(2,2-dimethylpropanoyloxymethyl)-7-formyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyridine-4-carboxylate
CID 71819464
tert-butyl (3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2-oxospiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-3-carboxylate
CID 58766035
tert-butyl (3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-carboxylate
CID 58766059
(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2,3'-trimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one
CID 58766067
tert-butyl 2-[(3'aR,4S,7'S)-7'-hydroxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate
CID 58766069
tert-butyl (3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2',2'-diethyl-2-oxospiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-3-carboxylate
CID 58766091
(3'aR,5S,7'S,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 10884746
tert-butyl (3'aR,5S,7'S,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2',2'-diethyl-2-oxospiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-3-carboxylate
CID 10885420
(3'aR,5S,7'S,7'aR)-3-acetyl-7'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 11014895
tert-butyl (3'aR,5S,7'S,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2-oxospiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-3-carboxylate
CID 11070056
(3'aR,5S,7'S,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2',2',3-trimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 11079276

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate?
The IUPAC name of tert-butyl 2-[(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate (CID 58766087) is tert-butyl 2-[(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)OC2[C@H]1CO[C@]1(COC(C)(C)O1)[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate?
The InChIKey is OAENYUJBLLTUPP-YTKAPVGKSA-N. The full InChI is InChI=1S/C22H39NO8Si/c1-19(2,3)29-15(24)11-23-14-12-26-22(13-27-21(7,8)31-22)17(16(14)28-18(23)25)30-32(9,10)20(4,5)6/h14,16-17H,11-13H2,1-10H3/t14-,16?,17+,22+/m1/s1.
What are the key properties of tert-butyl 2-[(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate?
tert-butyl 2-[(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate has a molecular weight of 473.64 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate is sourced from PubChem (CID 58766087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).