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

C26H29NO3 — CID 11441053

IUPAC(2S,4R,5R)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol
SMILESCOc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1
InChIInChI=1S/C26H29NO3/c1-29-22-14-12-19(13-15-22)17-27-23-18-30-25(16-24(23)28)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,23-28H,16-18H2,1H3/t23-,24-,25+/m1/s1
InChIKeyKRIXHIHYAWAVJT-SDHSZQHLSA-N
MW403.52 g/mol
LogP4.14
Rot. Bonds7

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

(2S,4R,5R)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol (PubChem CID 11441053) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is (2S,4R,5R)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol.

Molecular Properties

Compound Name(2S,4R,5R)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol
PubChem CID11441053
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name(2S,4R,5R)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol
SMILESCOc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1
InChIInChI=1S/C26H29NO3/c1-29-22-14-12-19(13-15-22)17-27-23-18-30-25(16-24(23)28)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,23-28H,16-18H2,1H3/t23-,24-,25+/m1/s1
InChIKeyKRIXHIHYAWAVJT-SDHSZQHLSA-N
XLogP4.14
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol?
The IUPAC name of (2S,4R,5R)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol (CID 11441053) is (2S,4R,5R)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol.
What is the SMILES notation for (2S,4R,5R)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol?
The canonical SMILES for (2S,4R,5R)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol is COc1ccc(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-methoxyphenyl)methylamino]oxan-4-ol?
The InChIKey is KRIXHIHYAWAVJT-SDHSZQHLSA-N. The full InChI is InChI=1S/C26H29NO3/c1-29-22-14-12-19(13-15-22)17-27-23-18-30-25(16-24(23)28)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,23-28H,16-18H2,1H3/t23-,24-,25+/m1/s1.
What are the key properties of (2S,4R,5R)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol?
(2S,4R,5R)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol has a molecular weight of 403.52 g/mol, XLogP of 4.14, 7 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-[(4-methoxyphenyl)methylamino]oxan-4-ol is sourced from PubChem (CID 11441053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).