tert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H31NO5S — CID 178184684

IUPACtert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C[C@H]2O[C@H]3CCSC[C@@H]3[C@H]2O)OC1(C)C
InChIInChI=1S/C18H31NO5S/c1-17(2,3)24-16(21)19-9-11(23-18(19,4)5)8-14-15(20)12-10-25-7-6-13(12)22-14/h11-15,20H,6-10H2,1-5H3/t11-,12-,13-,14+,15+/m0/s1
InChIKeyUQRNFFMCCHKECV-BTFPBAQTSA-N
MW373.52 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 178184684) has the molecular formula C18H31NO5S and a molecular weight of 373.52 g/mol. Its IUPAC name is tert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID178184684
Molecular FormulaC18H31NO5S
Molecular Weight373.52 g/mol
Exact Mass373.19
IUPAC Nametert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C[C@H]2O[C@H]3CCSC[C@@H]3[C@H]2O)OC1(C)C
InChIInChI=1S/C18H31NO5S/c1-17(2,3)24-16(21)19-9-11(23-18(19,4)5)8-14-15(20)12-10-25-7-6-13(12)22-14/h11-15,20H,6-10H2,1-5H3/t11-,12-,13-,14+,15+/m0/s1
InChIKeyUQRNFFMCCHKECV-BTFPBAQTSA-N
XLogP2.63
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 178184684) is tert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H](C[C@H]2O[C@H]3CCSC[C@@H]3[C@H]2O)OC1(C)C.
What is the InChIKey of tert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is UQRNFFMCCHKECV-BTFPBAQTSA-N. The full InChI is InChI=1S/C18H31NO5S/c1-17(2,3)24-16(21)19-9-11(23-18(19,4)5)8-14-15(20)12-10-25-7-6-13(12)22-14/h11-15,20H,6-10H2,1-5H3/t11-,12-,13-,14+,15+/m0/s1.
What are the key properties of tert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 373.52 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 178184684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).