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

C17H27NO8 — CID 11728441

IUPACtert-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
SMILESCCC1(CC)O[C@@H]2[C@@H](CO[C@]3(CN(C(=O)OC(C)(C)C)C(=O)O3)[C@H]2O)O1
InChIInChI=1S/C17H27NO8/c1-6-16(7-2)23-10-8-22-17(12(19)11(10)24-16)9-18(14(21)26-17)13(20)25-15(3,4)5/h10-12,19H,6-9H2,1-5H3/t10-,11-,12+,17+/m1/s1
InChIKeySEHZLADVXJFFNK-RHPZDQPFSA-N
MW373.40 g/mol
LogP1.76
Rot. Bonds2

About 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

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 (PubChem CID 11728441) has the molecular formula C17H27NO8 and a molecular weight of 373.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID11728441
Molecular FormulaC17H27NO8
Molecular Weight373.40 g/mol
Exact Mass373.17
IUPAC Nametert-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
SMILESCCC1(CC)O[C@@H]2[C@@H](CO[C@]3(CN(C(=O)OC(C)(C)C)C(=O)O3)[C@H]2O)O1
InChIInChI=1S/C17H27NO8/c1-6-16(7-2)23-10-8-22-17(12(19)11(10)24-16)9-18(14(21)26-17)13(20)25-15(3,4)5/h10-12,19H,6-9H2,1-5H3/t10-,11-,12+,17+/m1/s1
InChIKeySEHZLADVXJFFNK-RHPZDQPFSA-N
XLogP1.76
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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 (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,5S,7'S)-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 58766052
(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
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'aS)-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 142119913
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
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
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)-7'-hydroxy-N,N,2',2'-tetramethyl-2-oxospiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-3-carboxamide
CID 10980008

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)O[C@@H]2[C@@H](CO[C@]3(CN(C(=O)OC(C)(C)C)C(=O)O3)[C@H]2O)O1.
What is the InChIKey of 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?
The InChIKey is SEHZLADVXJFFNK-RHPZDQPFSA-N. The full InChI is InChI=1S/C17H27NO8/c1-6-16(7-2)23-10-8-22-17(12(19)11(10)24-16)9-18(14(21)26-17)13(20)25-15(3,4)5/h10-12,19H,6-9H2,1-5H3/t10-,11-,12+,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 373.40 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11728441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).