(2S,4R,5R)-2-benzhydryl-5-[(4-hydroxyphenyl)methylamino]oxan-4-ol

C25H27NO3 — CID 11552844

IUPAC(2S,4R,5R)-2-benzhydryl-5-[(4-hydroxyphenyl)methylamino]oxan-4-ol
SMILESOc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1
InChIInChI=1S/C25H27NO3/c27-21-13-11-18(12-14-21)16-26-22-17-29-24(15-23(22)28)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,22-28H,15-17H2/t22-,23-,24+/m1/s1
InChIKeyORUGDEVHISMQAF-SMIHKQSGSA-N
MW389.50 g/mol
LogP3.83
Rot. Bonds6

About (2S,4R,5R)-2-benzhydryl-5-[(4-hydroxyphenyl)methylamino]oxan-4-ol

(2S,4R,5R)-2-benzhydryl-5-[(4-hydroxyphenyl)methylamino]oxan-4-ol (PubChem CID 11552844) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (2S,4R,5R)-2-benzhydryl-5-[(4-hydroxyphenyl)methylamino]oxan-4-ol.

Molecular Properties

Compound Name(2S,4R,5R)-2-benzhydryl-5-[(4-hydroxyphenyl)methylamino]oxan-4-ol
PubChem CID11552844
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name(2S,4R,5R)-2-benzhydryl-5-[(4-hydroxyphenyl)methylamino]oxan-4-ol
SMILESOc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1
InChIInChI=1S/C25H27NO3/c27-21-13-11-18(12-14-21)16-26-22-17-29-24(15-23(22)28)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,22-28H,15-17H2/t22-,23-,24+/m1/s1
InChIKeyORUGDEVHISMQAF-SMIHKQSGSA-N
XLogP3.83
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-benzhydryl-5-[(4-hydroxyphenyl)methylamino]oxan-4-ol?
The IUPAC name of (2S,4R,5R)-2-benzhydryl-5-[(4-hydroxyphenyl)methylamino]oxan-4-ol (CID 11552844) is (2S,4R,5R)-2-benzhydryl-5-[(4-hydroxyphenyl)methylamino]oxan-4-ol.
What is the SMILES notation for (2S,4R,5R)-2-benzhydryl-5-[(4-hydroxyphenyl)methylamino]oxan-4-ol?
The canonical SMILES for (2S,4R,5R)-2-benzhydryl-5-[(4-hydroxyphenyl)methylamino]oxan-4-ol is Oc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1.
What is the InChIKey of (2S,4R,5R)-2-benzhydryl-5-[(4-hydroxyphenyl)methylamino]oxan-4-ol?
The InChIKey is ORUGDEVHISMQAF-SMIHKQSGSA-N. The full InChI is InChI=1S/C25H27NO3/c27-21-13-11-18(12-14-21)16-26-22-17-29-24(15-23(22)28)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,22-28H,15-17H2/t22-,23-,24+/m1/s1.
What are the key properties of (2S,4R,5R)-2-benzhydryl-5-[(4-hydroxyphenyl)methylamino]oxan-4-ol?
(2S,4R,5R)-2-benzhydryl-5-[(4-hydroxyphenyl)methylamino]oxan-4-ol has a molecular weight of 389.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-2-benzhydryl-5-[(4-hydroxyphenyl)methylamino]oxan-4-ol is sourced from PubChem (CID 11552844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).