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

C35H38NO5P — CID 70690009

IUPAC(2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-N-prop-2-enyl-1,2λ5-oxaphosphinan-3-amine
SMILESC=CCN[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[P@@]1(=O)c1ccccc1
InChIInChI=1S/C35H38NO5P/c1-2-23-36-35-34(40-26-30-19-11-5-12-20-30)33(39-25-29-17-9-4-10-18-29)32(27-38-24-28-15-7-3-8-16-28)41-42(35,37)31-21-13-6-14-22-31/h2-22,32-36H,1,23-27H2/t32-,33-,34+,35+,42+/m1/s1
InChIKeyCILAZGTYPHWCQA-JZLGGWOASA-N
MW583.67 g/mol
LogP6.48
Rot. Bonds14

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

(2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-N-prop-2-enyl-1,2λ5-oxaphosphinan-3-amine (PubChem CID 70690009) has the molecular formula C35H38NO5P and a molecular weight of 583.67 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-N-prop-2-enyl-1,2λ5-oxaphosphinan-3-amine.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-N-prop-2-enyl-1,2λ5-oxaphosphinan-3-amine
PubChem CID70690009
Molecular FormulaC35H38NO5P
Molecular Weight583.67 g/mol
Exact Mass583.25
IUPAC Name(2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-N-prop-2-enyl-1,2λ5-oxaphosphinan-3-amine
SMILESC=CCN[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[P@@]1(=O)c1ccccc1
InChIInChI=1S/C35H38NO5P/c1-2-23-36-35-34(40-26-30-19-11-5-12-20-30)33(39-25-29-17-9-4-10-18-29)32(27-38-24-28-15-7-3-8-16-28)41-42(35,37)31-21-13-6-14-22-31/h2-22,32-36H,1,23-27H2/t32-,33-,34+,35+,42+/m1/s1
InChIKeyCILAZGTYPHWCQA-JZLGGWOASA-N
XLogP6.48
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)-N-prop-2-enyl-1,2λ5-oxaphosphinan-3-amine?
The IUPAC name of (2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-N-prop-2-enyl-1,2λ5-oxaphosphinan-3-amine (CID 70690009) is (2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-N-prop-2-enyl-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)-N-prop-2-enyl-1,2λ5-oxaphosphinan-3-amine?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-N-prop-2-enyl-1,2λ5-oxaphosphinan-3-amine is C=CCN[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)-N-prop-2-enyl-1,2λ5-oxaphosphinan-3-amine?
The InChIKey is CILAZGTYPHWCQA-JZLGGWOASA-N. The full InChI is InChI=1S/C35H38NO5P/c1-2-23-36-35-34(40-26-30-19-11-5-12-20-30)33(39-25-29-17-9-4-10-18-29)32(27-38-24-28-15-7-3-8-16-28)41-42(35,37)31-21-13-6-14-22-31/h2-22,32-36H,1,23-27H2/t32-,33-,34+,35+,42+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-N-prop-2-enyl-1,2λ5-oxaphosphinan-3-amine?
(2S,3S,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-N-prop-2-enyl-1,2λ5-oxaphosphinan-3-amine has a molecular weight of 583.67 g/mol, XLogP of 6.48, 14 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)-N-prop-2-enyl-1,2λ5-oxaphosphinan-3-amine is sourced from PubChem (CID 70690009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).