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

C21H37NO8Si — CID 58766059

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C(=O)OC2[C@H]1CO[C@]1(COC(C)(C)O1)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H37NO8Si/c1-18(2,3)28-17(24)22-13-11-25-21(12-26-20(7,8)30-21)15(14(13)27-16(22)23)29-31(9,10)19(4,5)6/h13-15H,11-12H2,1-10H3/t13-,14?,15+,21+/m1/s1
InChIKeyXQFXJVOZXUVNPI-HWOUATJESA-N
MW459.61 g/mol
LogP4.01
Rot. Bonds2

About 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

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 (PubChem CID 58766059) has the molecular formula C21H37NO8Si and a molecular weight of 459.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58766059
Molecular FormulaC21H37NO8Si
Molecular Weight459.61 g/mol
Exact Mass459.23
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C(=O)OC2[C@H]1CO[C@]1(COC(C)(C)O1)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H37NO8Si/c1-18(2,3)28-17(24)22-13-11-25-21(12-26-20(7,8)30-21)15(14(13)27-16(22)23)29-31(9,10)19(4,5)6/h13-15H,11-12H2,1-10H3/t13-,14?,15+,21+/m1/s1
InChIKeyXQFXJVOZXUVNPI-HWOUATJESA-N
XLogP4.01
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidine-1-carboxylate
CID 66622874
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 159982570
(5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 91810342
tert-butyl (5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxo-1,10-dioxa-3-azaspiro[4.5]dec-7-ene-3-carboxylate
CID 11014510
tert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate
CID 70644066
tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate
CID 11042946
tert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
CID 67346906
tert-butyl (3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-1-carboxylate
CID 135017355
tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-6-oxopiperidine-1-carboxylate
CID 122395221
(5R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,8-trimethyl-1,3,10-trioxaspiro[4.5]decan-8-ol
CID 101133967
tert-butyl-[[(5S,6S)-2,2-dimethyl-1,3,10-trioxaspiro[4.5]dec-7-en-6-yl]oxy]-dimethylsilane
CID 58766039

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C(=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 (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?
The InChIKey is XQFXJVOZXUVNPI-HWOUATJESA-N. The full InChI is InChI=1S/C21H37NO8Si/c1-18(2,3)28-17(24)22-13-11-25-21(12-26-20(7,8)30-21)15(14(13)27-16(22)23)29-31(9,10)19(4,5)6/h13-15H,11-12H2,1-10H3/t13-,14?,15+,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 459.61 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58766059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).