(4aS,10bS)-9-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

C23H30N2O3S — CID 110142612

IUPAC(4aS,10bS)-9-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCOc1ccc2c(c1)[C@H]1OCC3(CCN(Cc4cscn4)CC3)C[C@@H]1C(C)(C)O2
InChIInChI=1S/C23H30N2O3S/c1-22(2)19-11-23(6-8-25(9-7-23)12-16-13-29-15-24-16)14-27-21(19)18-10-17(26-3)4-5-20(18)28-22/h4-5,10,13,15,19,21H,6-9,11-12,14H2,1-3H3/t19-,21+/m0/s1
InChIKeyAIUSILWPVZXHHS-PZJWPPBQSA-N
MW414.57 g/mol
LogP4.68
Rot. Bonds3

About (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

(4aS,10bS)-9-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (PubChem CID 110142612) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].

Molecular Properties

Compound Name(4aS,10bS)-9-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID110142612
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name(4aS,10bS)-9-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCOc1ccc2c(c1)[C@H]1OCC3(CCN(Cc4cscn4)CC3)C[C@@H]1C(C)(C)O2
InChIInChI=1S/C23H30N2O3S/c1-22(2)19-11-23(6-8-25(9-7-23)12-16-13-29-15-24-16)14-27-21(19)18-10-17(26-3)4-5-20(18)28-22/h4-5,10,13,15,19,21H,6-9,11-12,14H2,1-3H3/t19-,21+/m0/s1
InChIKeyAIUSILWPVZXHHS-PZJWPPBQSA-N
XLogP4.68
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The IUPAC name of (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (CID 110142612) is (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].
What is the SMILES notation for (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The canonical SMILES for (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is COc1ccc2c(c1)[C@H]1OCC3(CCN(Cc4cscn4)CC3)C[C@@H]1C(C)(C)O2.
What is the InChIKey of (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The InChIKey is AIUSILWPVZXHHS-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-22(2)19-11-23(6-8-25(9-7-23)12-16-13-29-15-24-16)14-27-21(19)18-10-17(26-3)4-5-20(18)28-22/h4-5,10,13,15,19,21H,6-9,11-12,14H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
(4aS,10bS)-9-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] has a molecular weight of 414.57 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is sourced from PubChem (CID 110142612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).