(4aS,10bS)-7-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 110142613

IUPAC(4aS,10bS)-7-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(Cc4cscn4)CC3)CO[C@H]21
InChIInChI=1S/C23H30N2O3S/c1-22(2)18-11-23(7-9-25(10-8-23)12-16-13-29-15-24-16)14-27-20(18)17-5-4-6-19(26-3)21(17)28-22/h4-6,13,15,18,20H,7-12,14H2,1-3H3/t18-,20+/m0/s1
InChIKeyZQDRNHUJURSIOV-AZUAARDMSA-N
MW414.57 g/mol
LogP4.68
Rot. Bonds3

About (4aS,10bS)-7-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)-7-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 110142613) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (4aS,10bS)-7-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)-7-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID110142613
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name(4aS,10bS)-7-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(Cc4cscn4)CC3)CO[C@H]21
InChIInChI=1S/C23H30N2O3S/c1-22(2)18-11-23(7-9-25(10-8-23)12-16-13-29-15-24-16)14-27-20(18)17-5-4-6-19(26-3)21(17)28-22/h4-6,13,15,18,20H,7-12,14H2,1-3H3/t18-,20+/m0/s1
InChIKeyZQDRNHUJURSIOV-AZUAARDMSA-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)-7-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)-7-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)-7-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (CID 110142613) is (4aS,10bS)-7-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)-7-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)-7-methoxy-5,5-dimethyl-1'-(1,3-thiazol-4-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is COc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(Cc4cscn4)CC3)CO[C@H]21.
What is the InChIKey of (4aS,10bS)-7-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 ZQDRNHUJURSIOV-AZUAARDMSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-22(2)18-11-23(7-9-25(10-8-23)12-16-13-29-15-24-16)14-27-20(18)17-5-4-6-19(26-3)21(17)28-22/h4-6,13,15,18,20H,7-12,14H2,1-3H3/t18-,20+/m0/s1.
What are the key properties of (4aS,10bS)-7-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)-7-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)-7-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 110142613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).