(2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-amine

C32H34NO5P — CID 70694219

IUPAC(2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-amine
SMILESN[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[P@@]1(=O)c1ccccc1
InChIInChI=1S/C32H34NO5P/c33-32-31(37-23-27-17-9-3-10-18-27)30(36-22-26-15-7-2-8-16-26)29(24-35-21-25-13-5-1-6-14-25)38-39(32,34)28-19-11-4-12-20-28/h1-20,29-32H,21-24,33H2/t29-,30-,31+,32+,39+/m1/s1
InChIKeyWHKHKRMWZFJQBP-DHNIRKAVSA-N
MW543.60 g/mol
LogP5.66
Rot. Bonds11

About (2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-amine

(2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-amine (PubChem CID 70694219) has the molecular formula C32H34NO5P and a molecular weight of 543.60 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-amine.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-amine
PubChem CID70694219
Molecular FormulaC32H34NO5P
Molecular Weight543.60 g/mol
Exact Mass543.22
IUPAC Name(2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-amine
SMILESN[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[P@@]1(=O)c1ccccc1
InChIInChI=1S/C32H34NO5P/c33-32-31(37-23-27-17-9-3-10-18-27)30(36-22-26-15-7-2-8-16-26)29(24-35-21-25-13-5-1-6-14-25)38-39(32,34)28-19-11-4-12-20-28/h1-20,29-32H,21-24,33H2/t29-,30-,31+,32+,39+/m1/s1
InChIKeyWHKHKRMWZFJQBP-DHNIRKAVSA-N
XLogP5.66
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-amine?
The IUPAC name of (2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-amine (CID 70694219) is (2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-amine.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-amine?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-amine is N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[P@@]1(=O)c1ccccc1.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-amine?
The InChIKey is WHKHKRMWZFJQBP-DHNIRKAVSA-N. The full InChI is InChI=1S/C32H34NO5P/c33-32-31(37-23-27-17-9-3-10-18-27)30(36-22-26-15-7-2-8-16-26)29(24-35-21-25-13-5-1-6-14-25)38-39(32,34)28-19-11-4-12-20-28/h1-20,29-32H,21-24,33H2/t29-,30-,31+,32+,39+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-amine?
(2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-amine has a molecular weight of 543.60 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-amine is sourced from PubChem (CID 70694219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).