tert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate

C27H41NO5 — CID 110145542

IUPACtert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate
SMILESCOc1cccc2c1O[C@@](C)(CCCC(C)C)[C@H]1CC3(CO[C@H]21)CN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C27H41NO5/c1-18(2)10-9-13-26(6)20-14-27(15-28(16-27)24(29)33-25(3,4)5)17-31-22(20)19-11-8-12-21(30-7)23(19)32-26/h8,11-12,18,20,22H,9-10,13-17H2,1-7H3/t20-,22+,26-/m0/s1
InChIKeyWYLPMPHUFJSKBF-HXAGEGRHSA-N
MW459.63 g/mol
LogP5.99
Rot. Bonds5

About tert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate

tert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate (PubChem CID 110145542) has the molecular formula C27H41NO5 and a molecular weight of 459.63 g/mol. Its IUPAC name is tert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate
PubChem CID110145542
Molecular FormulaC27H41NO5
Molecular Weight459.63 g/mol
Exact Mass459.30
IUPAC Nametert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate
SMILESCOc1cccc2c1O[C@@](C)(CCCC(C)C)[C@H]1CC3(CO[C@H]21)CN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C27H41NO5/c1-18(2)10-9-13-26(6)20-14-27(15-28(16-27)24(29)33-25(3,4)5)17-31-22(20)19-11-8-12-21(30-7)23(19)32-26/h8,11-12,18,20,22H,9-10,13-17H2,1-7H3/t20-,22+,26-/m0/s1
InChIKeyWYLPMPHUFJSKBF-HXAGEGRHSA-N
XLogP5.99
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate (CID 110145542) is tert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate is COc1cccc2c1O[C@@](C)(CCCC(C)C)[C@H]1CC3(CO[C@H]21)CN(C(=O)OC(C)(C)C)C3.
What is the InChIKey of tert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate?
The InChIKey is WYLPMPHUFJSKBF-HXAGEGRHSA-N. The full InChI is InChI=1S/C27H41NO5/c1-18(2)10-9-13-26(6)20-14-27(15-28(16-27)24(29)33-25(3,4)5)17-31-22(20)19-11-8-12-21(30-7)23(19)32-26/h8,11-12,18,20,22H,9-10,13-17H2,1-7H3/t20-,22+,26-/m0/s1.
What are the key properties of tert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate?
tert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate has a molecular weight of 459.63 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 110145542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).