(2S,4'S)-1'-benzyl-4-methyl-4'-phenyl-7-propan-2-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]-3-ol

C28H31NO2 — CID 135136667

IUPAC(2S,4'S)-1'-benzyl-4-methyl-4'-phenyl-7-propan-2-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]-3-ol
SMILESCc1ccc(C(C)C)c2c1C(O)[C@]1(CN(Cc3ccccc3)C[C@@H]1c1ccccc1)O2
InChIInChI=1S/C28H31NO2/c1-19(2)23-15-14-20(3)25-26(23)31-28(27(25)30)18-29(16-21-10-6-4-7-11-21)17-24(28)22-12-8-5-9-13-22/h4-15,19,24,27,30H,16-18H2,1-3H3/t24-,27?,28-/m1/s1
InChIKeyZDDGMMQUXJFXNW-KPEOJYHJSA-N
MW413.56 g/mol
LogP5.58
Rot. Bonds4

About (2S,4'S)-1'-benzyl-4-methyl-4'-phenyl-7-propan-2-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]-3-ol

(2S,4'S)-1'-benzyl-4-methyl-4'-phenyl-7-propan-2-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]-3-ol (PubChem CID 135136667) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is (2S,4'S)-1'-benzyl-4-methyl-4'-phenyl-7-propan-2-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]-3-ol.

Molecular Properties

Compound Name(2S,4'S)-1'-benzyl-4-methyl-4'-phenyl-7-propan-2-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]-3-ol
PubChem CID135136667
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name(2S,4'S)-1'-benzyl-4-methyl-4'-phenyl-7-propan-2-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]-3-ol
SMILESCc1ccc(C(C)C)c2c1C(O)[C@]1(CN(Cc3ccccc3)C[C@@H]1c1ccccc1)O2
InChIInChI=1S/C28H31NO2/c1-19(2)23-15-14-20(3)25-26(23)31-28(27(25)30)18-29(16-21-10-6-4-7-11-21)17-24(28)22-12-8-5-9-13-22/h4-15,19,24,27,30H,16-18H2,1-3H3/t24-,27?,28-/m1/s1
InChIKeyZDDGMMQUXJFXNW-KPEOJYHJSA-N
XLogP5.58
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4'S)-1'-benzyl-4-methyl-4'-phenyl-7-propan-2-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]-3-ol?
The IUPAC name of (2S,4'S)-1'-benzyl-4-methyl-4'-phenyl-7-propan-2-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]-3-ol (CID 135136667) is (2S,4'S)-1'-benzyl-4-methyl-4'-phenyl-7-propan-2-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]-3-ol.
What is the SMILES notation for (2S,4'S)-1'-benzyl-4-methyl-4'-phenyl-7-propan-2-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]-3-ol?
The canonical SMILES for (2S,4'S)-1'-benzyl-4-methyl-4'-phenyl-7-propan-2-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]-3-ol is Cc1ccc(C(C)C)c2c1C(O)[C@]1(CN(Cc3ccccc3)C[C@@H]1c1ccccc1)O2.
What is the InChIKey of (2S,4'S)-1'-benzyl-4-methyl-4'-phenyl-7-propan-2-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]-3-ol?
The InChIKey is ZDDGMMQUXJFXNW-KPEOJYHJSA-N. The full InChI is InChI=1S/C28H31NO2/c1-19(2)23-15-14-20(3)25-26(23)31-28(27(25)30)18-29(16-21-10-6-4-7-11-21)17-24(28)22-12-8-5-9-13-22/h4-15,19,24,27,30H,16-18H2,1-3H3/t24-,27?,28-/m1/s1.
What are the key properties of (2S,4'S)-1'-benzyl-4-methyl-4'-phenyl-7-propan-2-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]-3-ol?
(2S,4'S)-1'-benzyl-4-methyl-4'-phenyl-7-propan-2-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]-3-ol has a molecular weight of 413.56 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4'S)-1'-benzyl-4-methyl-4'-phenyl-7-propan-2-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]-3-ol is sourced from PubChem (CID 135136667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).