(3S,5S,8R)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

C15H20N2O5S — CID 6570861

IUPAC(3S,5S,8R)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCCOC[C@H]1C[C@]2(C[C@@](C)(c3csc(N)n3)OC2=O)C(=O)O1
InChIInChI=1S/C15H20N2O5S/c1-3-4-20-6-9-5-15(11(18)21-9)8-14(2,22-12(15)19)10-7-23-13(16)17-10/h7,9H,3-6,8H2,1-2H3,(H2,16,17)/t9-,14+,15+/m1/s1
InChIKeyUVBVHSSYOFXGJL-NKZPBKNFSA-N
MW340.40 g/mol
LogP1.62
Rot. Bonds5

About (3S,5S,8R)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

(3S,5S,8R)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 6570861) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is (3S,5S,8R)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name(3S,5S,8R)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID6570861
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name(3S,5S,8R)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCCOC[C@H]1C[C@]2(C[C@@](C)(c3csc(N)n3)OC2=O)C(=O)O1
InChIInChI=1S/C15H20N2O5S/c1-3-4-20-6-9-5-15(11(18)21-9)8-14(2,22-12(15)19)10-7-23-13(16)17-10/h7,9H,3-6,8H2,1-2H3,(H2,16,17)/t9-,14+,15+/m1/s1
InChIKeyUVBVHSSYOFXGJL-NKZPBKNFSA-N
XLogP1.62
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of (3S,5S,8R)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 6570861) is (3S,5S,8R)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for (3S,5S,8R)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for (3S,5S,8R)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is CCCOC[C@H]1C[C@]2(C[C@@](C)(c3csc(N)n3)OC2=O)C(=O)O1.
What is the InChIKey of (3S,5S,8R)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is UVBVHSSYOFXGJL-NKZPBKNFSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-3-4-20-6-9-5-15(11(18)21-9)8-14(2,22-12(15)19)10-7-23-13(16)17-10/h7,9H,3-6,8H2,1-2H3,(H2,16,17)/t9-,14+,15+/m1/s1.
What are the key properties of (3S,5S,8R)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
(3S,5S,8R)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 340.40 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 6570861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).