(2S,4R,5R)-2-benzhydryl-5-(1-benzofuran-5-ylmethylamino)oxan-4-ol

C27H27NO3 — CID 56933421

IUPAC(2S,4R,5R)-2-benzhydryl-5-(1-benzofuran-5-ylmethylamino)oxan-4-ol
SMILESO[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc2occc2c1
InChIInChI=1S/C27H27NO3/c29-24-16-26(27(20-7-3-1-4-8-20)21-9-5-2-6-10-21)31-18-23(24)28-17-19-11-12-25-22(15-19)13-14-30-25/h1-15,23-24,26-29H,16-18H2/t23-,24-,26+/m1/s1
InChIKeyLOCWYQPTPUGIAB-MZKUHISZSA-N
MW413.52 g/mol
LogP4.87
Rot. Bonds6

About (2S,4R,5R)-2-benzhydryl-5-(1-benzofuran-5-ylmethylamino)oxan-4-ol

(2S,4R,5R)-2-benzhydryl-5-(1-benzofuran-5-ylmethylamino)oxan-4-ol (PubChem CID 56933421) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2S,4R,5R)-2-benzhydryl-5-(1-benzofuran-5-ylmethylamino)oxan-4-ol.

Molecular Properties

Compound Name(2S,4R,5R)-2-benzhydryl-5-(1-benzofuran-5-ylmethylamino)oxan-4-ol
PubChem CID56933421
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name(2S,4R,5R)-2-benzhydryl-5-(1-benzofuran-5-ylmethylamino)oxan-4-ol
SMILESO[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc2occc2c1
InChIInChI=1S/C27H27NO3/c29-24-16-26(27(20-7-3-1-4-8-20)21-9-5-2-6-10-21)31-18-23(24)28-17-19-11-12-25-22(15-19)13-14-30-25/h1-15,23-24,26-29H,16-18H2/t23-,24-,26+/m1/s1
InChIKeyLOCWYQPTPUGIAB-MZKUHISZSA-N
XLogP4.87
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4R,5R)-2-benzhydryl-5-(1-benzofuran-5-ylmethylamino)oxan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-benzhydryl-5-(1-benzofuran-5-ylmethylamino)oxan-4-ol?
The IUPAC name of (2S,4R,5R)-2-benzhydryl-5-(1-benzofuran-5-ylmethylamino)oxan-4-ol (CID 56933421) is (2S,4R,5R)-2-benzhydryl-5-(1-benzofuran-5-ylmethylamino)oxan-4-ol.
What is the SMILES notation for (2S,4R,5R)-2-benzhydryl-5-(1-benzofuran-5-ylmethylamino)oxan-4-ol?
The canonical SMILES for (2S,4R,5R)-2-benzhydryl-5-(1-benzofuran-5-ylmethylamino)oxan-4-ol is O[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc2occc2c1.
What is the InChIKey of (2S,4R,5R)-2-benzhydryl-5-(1-benzofuran-5-ylmethylamino)oxan-4-ol?
The InChIKey is LOCWYQPTPUGIAB-MZKUHISZSA-N. The full InChI is InChI=1S/C27H27NO3/c29-24-16-26(27(20-7-3-1-4-8-20)21-9-5-2-6-10-21)31-18-23(24)28-17-19-11-12-25-22(15-19)13-14-30-25/h1-15,23-24,26-29H,16-18H2/t23-,24-,26+/m1/s1.
What are the key properties of (2S,4R,5R)-2-benzhydryl-5-(1-benzofuran-5-ylmethylamino)oxan-4-ol?
(2S,4R,5R)-2-benzhydryl-5-(1-benzofuran-5-ylmethylamino)oxan-4-ol has a molecular weight of 413.52 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-2-benzhydryl-5-(1-benzofuran-5-ylmethylamino)oxan-4-ol is sourced from PubChem (CID 56933421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).