tert-butyl (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'-carboxylate

C15H23NO8 — CID 58766038

IUPACtert-butyl (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'-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)OC2[C@H]1CO[C@]1(COC(C)(C)O1)[C@H]2O
InChIInChI=1S/C15H23NO8/c1-13(2,3)23-12(19)16-8-6-20-15(7-21-14(4,5)24-15)10(17)9(8)22-11(16)18/h8-10,17H,6-7H2,1-5H3/t8-,9?,10+,15+/m1/s1
InChIKeyLBXHPRVGUQZGLL-SPVVQXLXSA-N
MW345.35 g/mol
LogP0.98
Rot. Bonds

About tert-butyl (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'-carboxylate

tert-butyl (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'-carboxylate (PubChem CID 58766038) has the molecular formula C15H23NO8 and a molecular weight of 345.35 g/mol. Its IUPAC name is tert-butyl (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'-carboxylate.

Molecular Properties

Compound Nametert-butyl (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'-carboxylate
PubChem CID58766038
Molecular FormulaC15H23NO8
Molecular Weight345.35 g/mol
Exact Mass345.14
IUPAC Nametert-butyl (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'-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)OC2[C@H]1CO[C@]1(COC(C)(C)O1)[C@H]2O
InChIInChI=1S/C15H23NO8/c1-13(2,3)23-12(19)16-8-6-20-15(7-21-14(4,5)24-15)10(17)9(8)22-11(16)18/h8-10,17H,6-7H2,1-5H3/t8-,9?,10+,15+/m1/s1
InChIKeyLBXHPRVGUQZGLL-SPVVQXLXSA-N
XLogP0.98
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (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'-carboxylate with MolForge

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Related Compounds

tert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 42598100
tert-butyl (4R)-2,2-dimethyl-4-[(1R,2S,3S)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate
CID 134931217
tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate
CID 134931218
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'-hydroxy-2,2,3'-trimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one
CID 58766062
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
(5R,6S,7R,7aR)-1-butanoyl-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-2-one
CID 139295258
3-[(3aR,4R,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-1,3-oxazolidin-2-one
CID 167524353
[(5R,8R)-5,6-diacetyloxy-7-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
CID 174137278
1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone
CID 174153712
1-[(1R,2R,6S,7R,9R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone
CID 174153872
tert-butyl (3'aR,5S,7'S,7'aS)-7'-hydroxy-2-oxospiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-3-carboxylate
CID 10892475

Frequently Asked Questions

What is the IUPAC name of tert-butyl (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'-carboxylate?
The IUPAC name of tert-butyl (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'-carboxylate (CID 58766038) is tert-butyl (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'-carboxylate.
What is the SMILES notation for tert-butyl (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'-carboxylate?
The canonical SMILES for tert-butyl (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'-carboxylate is CC(C)(C)OC(=O)N1C(=O)OC2[C@H]1CO[C@]1(COC(C)(C)O1)[C@H]2O.
What is the InChIKey of tert-butyl (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'-carboxylate?
The InChIKey is LBXHPRVGUQZGLL-SPVVQXLXSA-N. The full InChI is InChI=1S/C15H23NO8/c1-13(2,3)23-12(19)16-8-6-20-15(7-21-14(4,5)24-15)10(17)9(8)22-11(16)18/h8-10,17H,6-7H2,1-5H3/t8-,9?,10+,15+/m1/s1.
What are the key properties of tert-butyl (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'-carboxylate?
tert-butyl (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'-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 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'-hydroxy-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 58766038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).