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

C21H26N2O3S — CID 110143345

IUPAC(4aS,10bS)-7-methoxy-5,5-dimethyl-1'-(1,3-thiazol-5-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]
SMILESCOc1cccc2c1OC(C)(C)[C@H]1CC3(CO[C@H]21)CN(Cc1cncs1)C3
InChIInChI=1S/C21H26N2O3S/c1-20(2)16-7-21(10-23(11-21)9-14-8-22-13-27-14)12-25-18(16)15-5-4-6-17(24-3)19(15)26-20/h4-6,8,13,16,18H,7,9-12H2,1-3H3/t16-,18+/m0/s1
InChIKeyXYIBALSSVKXAJA-FUHWJXTLSA-N
MW386.52 g/mol
LogP3.90
Rot. Bonds3

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

(4aS,10bS)-7-methoxy-5,5-dimethyl-1'-(1,3-thiazol-5-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] (PubChem CID 110143345) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (4aS,10bS)-7-methoxy-5,5-dimethyl-1'-(1,3-thiazol-5-ylmethyl)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'-(1,3-thiazol-5-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]
PubChem CID110143345
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name(4aS,10bS)-7-methoxy-5,5-dimethyl-1'-(1,3-thiazol-5-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]
SMILESCOc1cccc2c1OC(C)(C)[C@H]1CC3(CO[C@H]21)CN(Cc1cncs1)C3
InChIInChI=1S/C21H26N2O3S/c1-20(2)16-7-21(10-23(11-21)9-14-8-22-13-27-14)12-25-18(16)15-5-4-6-17(24-3)19(15)26-20/h4-6,8,13,16,18H,7,9-12H2,1-3H3/t16-,18+/m0/s1
InChIKeyXYIBALSSVKXAJA-FUHWJXTLSA-N
XLogP3.90
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,10bS)-7-methoxy-5,5-dimethyl-1'-(1,3-thiazol-5-ylmethyl)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'-(1,3-thiazol-5-ylmethyl)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'-(1,3-thiazol-5-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] (CID 110143345) is (4aS,10bS)-7-methoxy-5,5-dimethyl-1'-(1,3-thiazol-5-ylmethyl)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'-(1,3-thiazol-5-ylmethyl)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'-(1,3-thiazol-5-ylmethyl)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(Cc1cncs1)C3.
What is the InChIKey of (4aS,10bS)-7-methoxy-5,5-dimethyl-1'-(1,3-thiazol-5-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]?
The InChIKey is XYIBALSSVKXAJA-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-20(2)16-7-21(10-23(11-21)9-14-8-22-13-27-14)12-25-18(16)15-5-4-6-17(24-3)19(15)26-20/h4-6,8,13,16,18H,7,9-12H2,1-3H3/t16-,18+/m0/s1.
What are the key properties of (4aS,10bS)-7-methoxy-5,5-dimethyl-1'-(1,3-thiazol-5-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]?
(4aS,10bS)-7-methoxy-5,5-dimethyl-1'-(1,3-thiazol-5-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] has a molecular weight of 386.52 g/mol, XLogP of 3.90, 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-5-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] is sourced from PubChem (CID 110143345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).