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

C16H25NO8 — CID 58766069

IUPACtert-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
SMILESCC(C)(C)OC(=O)CN1C(=O)OC2[C@H]1CO[C@]1(COC(C)(C)O1)[C@H]2O
InChIInChI=1S/C16H25NO8/c1-14(2,3)24-10(18)6-17-9-7-21-16(8-22-15(4,5)25-16)12(19)11(9)23-13(17)20/h9,11-12,19H,6-8H2,1-5H3/t9-,11?,12+,16+/m1/s1
InChIKeyPDVSPXUJKLYHCN-BMSZWXRBSA-N
MW359.38 g/mol
LogP0.39
Rot. Bonds2

About 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

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 (PubChem CID 58766069) has the molecular formula C16H25NO8 and a molecular weight of 359.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58766069
Molecular FormulaC16H25NO8
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)CN1C(=O)OC2[C@H]1CO[C@]1(COC(C)(C)O1)[C@H]2O
InChIInChI=1S/C16H25NO8/c1-14(2,3)24-10(18)6-17-9-7-21-16(8-22-15(4,5)25-16)12(19)11(9)23-13(17)20/h9,11-12,19H,6-8H2,1-5H3/t9-,11?,12+,16+/m1/s1
InChIKeyPDVSPXUJKLYHCN-BMSZWXRBSA-N
XLogP0.39
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(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'-[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
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
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
(3'aR,5S,7'S,7'aS)-7'-hydroxy-2',2',3-trimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 10945140
(3'aR,5S,7'S,7'aS)-3-acetyl-7'-hydroxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 11022514
(1R,2R,6S,7R)-7-hydroxy-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-10-one
CID 11107133
tert-butyl (2S,3R,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidine-1-carboxylate
CID 11403911
tert-butyl (3'aR,5S,7'S,7'aS)-2',2'-diethyl-7'-hydroxy-2-oxospiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-3-carboxylate
CID 11728441
tert-butyl (2R,3S,4R)-2-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,4-dihydroxypyrrolidine-1-carboxylate
CID 46177822

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CN1C(=O)OC2[C@H]1CO[C@]1(COC(C)(C)O1)[C@H]2O.
What is the InChIKey of 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?
The InChIKey is PDVSPXUJKLYHCN-BMSZWXRBSA-N. The full InChI is InChI=1S/C16H25NO8/c1-14(2,3)24-10(18)6-17-9-7-21-16(8-22-15(4,5)25-16)12(19)11(9)23-13(17)20/h9,11-12,19H,6-8H2,1-5H3/t9-,11?,12+,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 359.38 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 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'-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 is sourced from PubChem (CID 58766069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).