(4aS,10bS)-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]

C21H26N2O2S — CID 110143364

IUPAC(4aS,10bS)-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]
SMILESCc1nc(CN2CC3(CO[C@@H]4c5ccccc5OC(C)(C)[C@H]4C3)C2)cs1
InChIInChI=1S/C21H26N2O2S/c1-14-22-15(10-26-14)9-23-11-21(12-23)8-17-19(24-13-21)16-6-4-5-7-18(16)25-20(17,2)3/h4-7,10,17,19H,8-9,11-13H2,1-3H3/t17-,19+/m0/s1
InChIKeyCBBRQNSAKLHUAP-PKOBYXMFSA-N
MW370.52 g/mol
LogP4.20
Rot. Bonds2

About (4aS,10bS)-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)-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 110143364) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is (4aS,10bS)-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)-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 CID110143364
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name(4aS,10bS)-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]
SMILESCc1nc(CN2CC3(CO[C@@H]4c5ccccc5OC(C)(C)[C@H]4C3)C2)cs1
InChIInChI=1S/C21H26N2O2S/c1-14-22-15(10-26-14)9-23-11-21(12-23)8-17-19(24-13-21)16-6-4-5-7-18(16)25-20(17,2)3/h4-7,10,17,19H,8-9,11-13H2,1-3H3/t17-,19+/m0/s1
InChIKeyCBBRQNSAKLHUAP-PKOBYXMFSA-N
XLogP4.20
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,10bS)-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)-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)-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 110143364) is (4aS,10bS)-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)-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)-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 Cc1nc(CN2CC3(CO[C@@H]4c5ccccc5OC(C)(C)[C@H]4C3)C2)cs1.
What is the InChIKey of (4aS,10bS)-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 CBBRQNSAKLHUAP-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-14-22-15(10-26-14)9-23-11-21(12-23)8-17-19(24-13-21)16-6-4-5-7-18(16)25-20(17,2)3/h4-7,10,17,19H,8-9,11-13H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of (4aS,10bS)-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)-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 370.52 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-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 110143364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).