benzyl (2S,3'R,3aR,7aR)-3'-hydroxyspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate

C20H27NO4 — CID 110134132

IUPACbenzyl (2S,3'R,3aR,7aR)-3'-hydroxyspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@]2(C[C@H]3CCCC[C@H]3O2)[C@H](O)C1
InChIInChI=1S/C20H27NO4/c22-18-13-21(19(23)24-14-15-6-2-1-3-7-15)11-10-20(18)12-16-8-4-5-9-17(16)25-20/h1-3,6-7,16-18,22H,4-5,8-14H2/t16-,17-,18-,20-/m1/s1
InChIKeyQBTBPCZVVBBANQ-SOAMZJECSA-N
MW345.44 g/mol
LogP3.11
Rot. Bonds2

About benzyl (2S,3'R,3aR,7aR)-3'-hydroxyspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate

benzyl (2S,3'R,3aR,7aR)-3'-hydroxyspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate (PubChem CID 110134132) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is benzyl (2S,3'R,3aR,7aR)-3'-hydroxyspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3'R,3aR,7aR)-3'-hydroxyspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
PubChem CID110134132
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namebenzyl (2S,3'R,3aR,7aR)-3'-hydroxyspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@]2(C[C@H]3CCCC[C@H]3O2)[C@H](O)C1
InChIInChI=1S/C20H27NO4/c22-18-13-21(19(23)24-14-15-6-2-1-3-7-15)11-10-20(18)12-16-8-4-5-9-17(16)25-20/h1-3,6-7,16-18,22H,4-5,8-14H2/t16-,17-,18-,20-/m1/s1
InChIKeyQBTBPCZVVBBANQ-SOAMZJECSA-N
XLogP3.11
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (2S,3'R,3aR,7aR)-3'-hydroxyspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3'R,3aR,7aR)-3'-hydroxyspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl (2S,3'R,3aR,7aR)-3'-hydroxyspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate (CID 110134132) is benzyl (2S,3'R,3aR,7aR)-3'-hydroxyspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl (2S,3'R,3aR,7aR)-3'-hydroxyspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl (2S,3'R,3aR,7aR)-3'-hydroxyspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate is O=C(OCc1ccccc1)N1CC[C@@]2(C[C@H]3CCCC[C@H]3O2)[C@H](O)C1.
What is the InChIKey of benzyl (2S,3'R,3aR,7aR)-3'-hydroxyspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate?
The InChIKey is QBTBPCZVVBBANQ-SOAMZJECSA-N. The full InChI is InChI=1S/C20H27NO4/c22-18-13-21(19(23)24-14-15-6-2-1-3-7-15)11-10-20(18)12-16-8-4-5-9-17(16)25-20/h1-3,6-7,16-18,22H,4-5,8-14H2/t16-,17-,18-,20-/m1/s1.
What are the key properties of benzyl (2S,3'R,3aR,7aR)-3'-hydroxyspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate?
benzyl (2S,3'R,3aR,7aR)-3'-hydroxyspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3'R,3aR,7aR)-3'-hydroxyspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 110134132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).