(4aS,10bS)-7-methoxy-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]

C22H28N2O3S — CID 110143365

IUPAC(4aS,10bS)-7-methoxy-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]
SMILESCOc1cccc2c1OC(C)(C)[C@H]1CC3(CO[C@H]21)CN(Cc1csc(C)n1)C3
InChIInChI=1S/C22H28N2O3S/c1-14-23-15(10-28-14)9-24-11-22(12-24)8-17-19(26-13-22)16-6-5-7-18(25-4)20(16)27-21(17,2)3/h5-7,10,17,19H,8-9,11-13H2,1-4H3/t17-,19+/m0/s1
InChIKeyAABURDSCRQQKNE-PKOBYXMFSA-N
MW400.54 g/mol
LogP4.21
Rot. Bonds3

About (4aS,10bS)-7-methoxy-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]

(4aS,10bS)-7-methoxy-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] (PubChem CID 110143365) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (4aS,10bS)-7-methoxy-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine].

Molecular Properties

Compound Name(4aS,10bS)-7-methoxy-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]
PubChem CID110143365
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(4aS,10bS)-7-methoxy-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]
SMILESCOc1cccc2c1OC(C)(C)[C@H]1CC3(CO[C@H]21)CN(Cc1csc(C)n1)C3
InChIInChI=1S/C22H28N2O3S/c1-14-23-15(10-28-14)9-24-11-22(12-24)8-17-19(26-13-22)16-6-5-7-18(25-4)20(16)27-21(17,2)3/h5-7,10,17,19H,8-9,11-13H2,1-4H3/t17-,19+/m0/s1
InChIKeyAABURDSCRQQKNE-PKOBYXMFSA-N
XLogP4.21
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,10bS)-7-methoxy-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-7-methoxy-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]?
The IUPAC name of (4aS,10bS)-7-methoxy-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] (CID 110143365) is (4aS,10bS)-7-methoxy-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine].
What is the SMILES notation for (4aS,10bS)-7-methoxy-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]?
The canonical SMILES for (4aS,10bS)-7-methoxy-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] is COc1cccc2c1OC(C)(C)[C@H]1CC3(CO[C@H]21)CN(Cc1csc(C)n1)C3.
What is the InChIKey of (4aS,10bS)-7-methoxy-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]?
The InChIKey is AABURDSCRQQKNE-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-14-23-15(10-28-14)9-24-11-22(12-24)8-17-19(26-13-22)16-6-5-7-18(25-4)20(16)27-21(17,2)3/h5-7,10,17,19H,8-9,11-13H2,1-4H3/t17-,19+/m0/s1.
What are the key properties of (4aS,10bS)-7-methoxy-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]?
(4aS,10bS)-7-methoxy-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] has a molecular weight of 400.54 g/mol, XLogP of 4.21, 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'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] is sourced from PubChem (CID 110143365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).