tert-butyl (3S,4aS,5R,10bS)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate

C28H41NO5 — CID 110145094

IUPACtert-butyl (3S,4aS,5R,10bS)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate
SMILESCC(C)=CCC[C@@]1(C)Oc2c(O)cccc2[C@H]2OC[C@@]3(CCCN(C(=O)OC(C)(C)C)C3)C[C@@H]21
InChIInChI=1S/C28H41NO5/c1-19(2)10-8-13-27(6)21-16-28(14-9-15-29(17-28)25(31)34-26(3,4)5)18-32-23(21)20-11-7-12-22(30)24(20)33-27/h7,10-12,21,23,30H,8-9,13-18H2,1-6H3/t21-,23+,27+,28-/m0/s1
InChIKeyPBDQYQGRHKPCGM-KBGRTBIMSA-N
MW471.64 g/mol
LogP6.38
Rot. Bonds3

About tert-butyl (3S,4aS,5R,10bS)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate

tert-butyl (3S,4aS,5R,10bS)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate (PubChem CID 110145094) has the molecular formula C28H41NO5 and a molecular weight of 471.64 g/mol. Its IUPAC name is tert-butyl (3S,4aS,5R,10bS)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4aS,5R,10bS)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate
PubChem CID110145094
Molecular FormulaC28H41NO5
Molecular Weight471.64 g/mol
Exact Mass471.30
IUPAC Nametert-butyl (3S,4aS,5R,10bS)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate
SMILESCC(C)=CCC[C@@]1(C)Oc2c(O)cccc2[C@H]2OC[C@@]3(CCCN(C(=O)OC(C)(C)C)C3)C[C@@H]21
InChIInChI=1S/C28H41NO5/c1-19(2)10-8-13-27(6)21-16-28(14-9-15-29(17-28)25(31)34-26(3,4)5)18-32-23(21)20-11-7-12-22(30)24(20)33-27/h7,10-12,21,23,30H,8-9,13-18H2,1-6H3/t21-,23+,27+,28-/m0/s1
InChIKeyPBDQYQGRHKPCGM-KBGRTBIMSA-N
XLogP6.38
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4aS,5R,10bS)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (3S,4aS,5R,10bS)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate (CID 110145094) is tert-butyl (3S,4aS,5R,10bS)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (3S,4aS,5R,10bS)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (3S,4aS,5R,10bS)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate is CC(C)=CCC[C@@]1(C)Oc2c(O)cccc2[C@H]2OC[C@@]3(CCCN(C(=O)OC(C)(C)C)C3)C[C@@H]21.
What is the InChIKey of tert-butyl (3S,4aS,5R,10bS)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate?
The InChIKey is PBDQYQGRHKPCGM-KBGRTBIMSA-N. The full InChI is InChI=1S/C28H41NO5/c1-19(2)10-8-13-27(6)21-16-28(14-9-15-29(17-28)25(31)34-26(3,4)5)18-32-23(21)20-11-7-12-22(30)24(20)33-27/h7,10-12,21,23,30H,8-9,13-18H2,1-6H3/t21-,23+,27+,28-/m0/s1.
What are the key properties of tert-butyl (3S,4aS,5R,10bS)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate?
tert-butyl (3S,4aS,5R,10bS)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate has a molecular weight of 471.64 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4aS,5R,10bS)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate is sourced from PubChem (CID 110145094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).