(3R,5R)-3,8,8-trimethyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione

C20H22N2O4S — CID 40637448

IUPAC(3R,5R)-3,8,8-trimethyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCc1ccccc1Nc1nc([C@@]2(C)C[C@@]3(CC(C)(C)OC3=O)C(=O)O2)cs1
InChIInChI=1S/C20H22N2O4S/c1-12-7-5-6-8-13(12)21-17-22-14(9-27-17)19(4)11-20(16(24)26-19)10-18(2,3)25-15(20)23/h5-9H,10-11H2,1-4H3,(H,21,22)/t19-,20-/m1/s1
InChIKeyKRXVKWJVTLVGSE-WOJBJXKFSA-N
MW386.47 g/mol
LogP4.07
Rot. Bonds3

About (3R,5R)-3,8,8-trimethyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione

(3R,5R)-3,8,8-trimethyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 40637448) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (3R,5R)-3,8,8-trimethyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name(3R,5R)-3,8,8-trimethyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID40637448
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(3R,5R)-3,8,8-trimethyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCc1ccccc1Nc1nc([C@@]2(C)C[C@@]3(CC(C)(C)OC3=O)C(=O)O2)cs1
InChIInChI=1S/C20H22N2O4S/c1-12-7-5-6-8-13(12)21-17-22-14(9-27-17)19(4)11-20(16(24)26-19)10-18(2,3)25-15(20)23/h5-9H,10-11H2,1-4H3,(H,21,22)/t19-,20-/m1/s1
InChIKeyKRXVKWJVTLVGSE-WOJBJXKFSA-N
XLogP4.07
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,5R)-3,8,8-trimethyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,8,8-trimethyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of (3R,5R)-3,8,8-trimethyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 40637448) is (3R,5R)-3,8,8-trimethyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for (3R,5R)-3,8,8-trimethyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for (3R,5R)-3,8,8-trimethyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione is Cc1ccccc1Nc1nc([C@@]2(C)C[C@@]3(CC(C)(C)OC3=O)C(=O)O2)cs1.
What is the InChIKey of (3R,5R)-3,8,8-trimethyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is KRXVKWJVTLVGSE-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-12-7-5-6-8-13(12)21-17-22-14(9-27-17)19(4)11-20(16(24)26-19)10-18(2,3)25-15(20)23/h5-9H,10-11H2,1-4H3,(H,21,22)/t19-,20-/m1/s1.
What are the key properties of (3R,5R)-3,8,8-trimethyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
(3R,5R)-3,8,8-trimethyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 386.47 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,8,8-trimethyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 40637448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).