tert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate

C30H45NO6 — CID 110145034

IUPACtert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)=CCC[C@@]1(C)Oc2cc(OCCO)ccc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21
InChIInChI=1S/C30H45NO6/c1-21(2)8-7-11-29(6)24-19-30(12-14-31(15-13-30)27(33)37-28(3,4)5)20-35-26(24)23-10-9-22(34-17-16-32)18-25(23)36-29/h8-10,18,24,26,32H,7,11-17,19-20H2,1-6H3/t24-,26+,29+/m0/s1
InChIKeyTVHKQVOWJVZYBA-IHTKTJBKSA-N
MW515.69 g/mol
LogP6.05
Rot. Bonds6

About tert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate

tert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate (PubChem CID 110145034) has the molecular formula C30H45NO6 and a molecular weight of 515.69 g/mol. Its IUPAC name is tert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate
PubChem CID110145034
Molecular FormulaC30H45NO6
Molecular Weight515.69 g/mol
Exact Mass515.32
IUPAC Nametert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)=CCC[C@@]1(C)Oc2cc(OCCO)ccc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21
InChIInChI=1S/C30H45NO6/c1-21(2)8-7-11-29(6)24-19-30(12-14-31(15-13-30)27(33)37-28(3,4)5)20-35-26(24)23-10-9-22(34-17-16-32)18-25(23)36-29/h8-10,18,24,26,32H,7,11-17,19-20H2,1-6H3/t24-,26+,29+/m0/s1
InChIKeyTVHKQVOWJVZYBA-IHTKTJBKSA-N
XLogP6.05
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.69
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate (CID 110145034) is tert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate is CC(C)=CCC[C@@]1(C)Oc2cc(OCCO)ccc2[C@H]2OCC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]21.
What is the InChIKey of tert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate?
The InChIKey is TVHKQVOWJVZYBA-IHTKTJBKSA-N. The full InChI is InChI=1S/C30H45NO6/c1-21(2)8-7-11-29(6)24-19-30(12-14-31(15-13-30)27(33)37-28(3,4)5)20-35-26(24)23-10-9-22(34-17-16-32)18-25(23)36-29/h8-10,18,24,26,32H,7,11-17,19-20H2,1-6H3/t24-,26+,29+/m0/s1.
What are the key properties of tert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate?
tert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 515.69 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 110145034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).