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

C19H26N2O5S — CID 7140392

IUPAC(3S,5R,8R)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESC=CCNc1nc([C@]2(C)C[C@@]3(C[C@H](COCC(C)C)OC3=O)C(=O)O2)cs1
InChIInChI=1S/C19H26N2O5S/c1-5-6-20-17-21-14(10-27-17)18(4)11-19(16(23)26-18)7-13(25-15(19)22)9-24-8-12(2)3/h5,10,12-13H,1,6-9,11H2,2-4H3,(H,20,21)/t13-,18+,19-/m1/s1
InChIKeyRZFJFXKWEQFWGW-ZNZDAUKMSA-N
MW394.49 g/mol
LogP2.88
Rot. Bonds8

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

(3S,5R,8R)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 7140392) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is (3S,5R,8R)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name(3S,5R,8R)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID7140392
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name(3S,5R,8R)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESC=CCNc1nc([C@]2(C)C[C@@]3(C[C@H](COCC(C)C)OC3=O)C(=O)O2)cs1
InChIInChI=1S/C19H26N2O5S/c1-5-6-20-17-21-14(10-27-17)18(4)11-19(16(23)26-18)7-13(25-15(19)22)9-24-8-12(2)3/h5,10,12-13H,1,6-9,11H2,2-4H3,(H,20,21)/t13-,18+,19-/m1/s1
InChIKeyRZFJFXKWEQFWGW-ZNZDAUKMSA-N
XLogP2.88
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of (3S,5R,8R)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 7140392) is (3S,5R,8R)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for (3S,5R,8R)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for (3S,5R,8R)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione is C=CCNc1nc([C@]2(C)C[C@@]3(C[C@H](COCC(C)C)OC3=O)C(=O)O2)cs1.
What is the InChIKey of (3S,5R,8R)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is RZFJFXKWEQFWGW-ZNZDAUKMSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-5-6-20-17-21-14(10-27-17)18(4)11-19(16(23)26-18)7-13(25-15(19)22)9-24-8-12(2)3/h5,10,12-13H,1,6-9,11H2,2-4H3,(H,20,21)/t13-,18+,19-/m1/s1.
What are the key properties of (3S,5R,8R)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
(3S,5R,8R)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 394.49 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 7140392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).