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

C27H31NO4 — CID 71449123

IUPAC(2S,5R)-2-benzhydryl-5-[(2,4-dimethoxyphenyl)methylamino]oxan-4-ol
SMILESCOc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)CC2O)c(OC)c1
InChIInChI=1S/C27H31NO4/c1-30-22-14-13-21(25(15-22)31-2)17-28-23-18-32-26(16-24(23)29)27(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,23-24,26-29H,16-18H2,1-2H3/t23-,24?,26+/m1/s1
InChIKeyYAZAWKGEFRFMGR-ONEXVHNNSA-N
MW433.55 g/mol
LogP4.14
Rot. Bonds8

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

(2S,5R)-2-benzhydryl-5-[(2,4-dimethoxyphenyl)methylamino]oxan-4-ol (PubChem CID 71449123) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is (2S,5R)-2-benzhydryl-5-[(2,4-dimethoxyphenyl)methylamino]oxan-4-ol.

Molecular Properties

Compound Name(2S,5R)-2-benzhydryl-5-[(2,4-dimethoxyphenyl)methylamino]oxan-4-ol
PubChem CID71449123
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name(2S,5R)-2-benzhydryl-5-[(2,4-dimethoxyphenyl)methylamino]oxan-4-ol
SMILESCOc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)CC2O)c(OC)c1
InChIInChI=1S/C27H31NO4/c1-30-22-14-13-21(25(15-22)31-2)17-28-23-18-32-26(16-24(23)29)27(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,23-24,26-29H,16-18H2,1-2H3/t23-,24?,26+/m1/s1
InChIKeyYAZAWKGEFRFMGR-ONEXVHNNSA-N
XLogP4.14
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-benzhydryl-5-[(2,4-dimethoxyphenyl)methylamino]oxan-4-ol?
The IUPAC name of (2S,5R)-2-benzhydryl-5-[(2,4-dimethoxyphenyl)methylamino]oxan-4-ol (CID 71449123) is (2S,5R)-2-benzhydryl-5-[(2,4-dimethoxyphenyl)methylamino]oxan-4-ol.
What is the SMILES notation for (2S,5R)-2-benzhydryl-5-[(2,4-dimethoxyphenyl)methylamino]oxan-4-ol?
The canonical SMILES for (2S,5R)-2-benzhydryl-5-[(2,4-dimethoxyphenyl)methylamino]oxan-4-ol is COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)CC2O)c(OC)c1.
What is the InChIKey of (2S,5R)-2-benzhydryl-5-[(2,4-dimethoxyphenyl)methylamino]oxan-4-ol?
The InChIKey is YAZAWKGEFRFMGR-ONEXVHNNSA-N. The full InChI is InChI=1S/C27H31NO4/c1-30-22-14-13-21(25(15-22)31-2)17-28-23-18-32-26(16-24(23)29)27(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,23-24,26-29H,16-18H2,1-2H3/t23-,24?,26+/m1/s1.
What are the key properties of (2S,5R)-2-benzhydryl-5-[(2,4-dimethoxyphenyl)methylamino]oxan-4-ol?
(2S,5R)-2-benzhydryl-5-[(2,4-dimethoxyphenyl)methylamino]oxan-4-ol has a molecular weight of 433.55 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-benzhydryl-5-[(2,4-dimethoxyphenyl)methylamino]oxan-4-ol is sourced from PubChem (CID 71449123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).