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

C33H35O7P — CID 70681593

IUPAC(2S,3R,4S,5S,6R)-2-(4-methoxyphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol
SMILESCOc1ccc([P@]2(=O)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C33H35O7P/c1-36-28-17-19-29(20-18-28)41(35)33(34)32(39-23-27-15-9-4-10-16-27)31(38-22-26-13-7-3-8-14-26)30(40-41)24-37-21-25-11-5-2-6-12-25/h2-20,30-34H,21-24H2,1H3/t30-,31-,32+,33-,41+/m1/s1
InChIKeyMDUFVVBHQMAWAS-XJBRRWOYSA-N
MW574.61 g/mol
LogP5.70
Rot. Bonds12

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

(2S,3R,4S,5S,6R)-2-(4-methoxyphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol (PubChem CID 70681593) has the molecular formula C33H35O7P and a molecular weight of 574.61 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(4-methoxyphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-(4-methoxyphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol
PubChem CID70681593
Molecular FormulaC33H35O7P
Molecular Weight574.61 g/mol
Exact Mass574.21
IUPAC Name(2S,3R,4S,5S,6R)-2-(4-methoxyphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol
SMILESCOc1ccc([P@]2(=O)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C33H35O7P/c1-36-28-17-19-29(20-18-28)41(35)33(34)32(39-23-27-15-9-4-10-16-27)31(38-22-26-13-7-3-8-14-26)30(40-41)24-37-21-25-11-5-2-6-12-25/h2-20,30-34H,21-24H2,1H3/t30-,31-,32+,33-,41+/m1/s1
InChIKeyMDUFVVBHQMAWAS-XJBRRWOYSA-N
XLogP5.70
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6R)-2-(4-methoxyphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol with MolForge

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Related Compounds

(2S,3S,4S,5S,6R)-2-(3-methylphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol
CID 70690006
(4S,5S,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-thiophen-2-yl-1,2λ5-oxaphosphinan-3-ol
CID 25154959
(2S,3S,4S,5S,6R)-3-bromo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide
CID 122195669
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
O-[(2S,3R,4S,5S,6R)-2-oxo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] methylsulfanylmethanethioate
CID 70687984
(3R,6R)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 138967093
(2S,3R,4S,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10769142
[(2S,3S,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-3-hydroxy-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-6-yl]methoxy]-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] acetate
CID 71814958
(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949
(2R,3R,4R,5S,6R)-3-(4-methoxyanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171124334
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-(4-methoxyphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-(4-methoxyphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol (CID 70681593) is (2S,3R,4S,5S,6R)-2-(4-methoxyphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(4-methoxyphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-(4-methoxyphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol is COc1ccc([P@]2(=O)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-(4-methoxyphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol?
The InChIKey is MDUFVVBHQMAWAS-XJBRRWOYSA-N. The full InChI is InChI=1S/C33H35O7P/c1-36-28-17-19-29(20-18-28)41(35)33(34)32(39-23-27-15-9-4-10-16-27)31(38-22-26-13-7-3-8-14-26)30(40-41)24-37-21-25-11-5-2-6-12-25/h2-20,30-34H,21-24H2,1H3/t30-,31-,32+,33-,41+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-(4-methoxyphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol?
(2S,3R,4S,5S,6R)-2-(4-methoxyphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol has a molecular weight of 574.61 g/mol, XLogP of 5.70, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-(4-methoxyphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol is sourced from PubChem (CID 70681593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).