(2S,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-2-phenylselanyloxyoxan-3-ol

C36H40O9Se — CID 101024194

IUPAC(2S,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-2-phenylselanyloxyoxan-3-ol
SMILESCOc1ccc(COC[C@H]2O[C@@H](O[Se]c3ccccc3)[C@H](O)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C36H40O9Se/c1-38-28-15-9-25(10-16-28)21-41-24-32-34(42-22-26-11-17-29(39-2)18-12-26)35(43-23-27-13-19-30(40-3)20-14-27)33(37)36(44-32)45-46-31-7-5-4-6-8-31/h4-20,32-37H,21-24H2,1-3H3/t32-,33-,34-,35-,36+/m1/s1
InChIKeyJPCSZHVOEVTLEV-HFDGEQGOSA-N
MW695.67 g/mol
LogP4.45
Rot. Bonds16

About (2S,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-2-phenylselanyloxyoxan-3-ol

(2S,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-2-phenylselanyloxyoxan-3-ol (PubChem CID 101024194) has the molecular formula C36H40O9Se and a molecular weight of 695.67 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-2-phenylselanyloxyoxan-3-ol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-2-phenylselanyloxyoxan-3-ol
PubChem CID101024194
Molecular FormulaC36H40O9Se
Molecular Weight695.67 g/mol
Exact Mass696.18
IUPAC Name(2S,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-2-phenylselanyloxyoxan-3-ol
SMILESCOc1ccc(COC[C@H]2O[C@@H](O[Se]c3ccccc3)[C@H](O)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C36H40O9Se/c1-38-28-15-9-25(10-16-28)21-41-24-32-34(42-22-26-11-17-29(39-2)18-12-26)35(43-23-27-13-19-30(40-3)20-14-27)33(37)36(44-32)45-46-31-7-5-4-6-8-31/h4-20,32-37H,21-24H2,1-3H3/t32-,33-,34-,35-,36+/m1/s1
InChIKeyJPCSZHVOEVTLEV-HFDGEQGOSA-N
XLogP4.45
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.67
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-2-phenylselanyloxyoxan-3-ol with MolForge

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Related Compounds

(2R,3S,4S,5R,6S)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-ol
CID 10557933
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(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,5R)-2-[[(2R,3S,4S,5S)-4-hydroxy-3-[(2R,3S,4S,5R)-3-hydroxy-5-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxyoxolan-2-yl]methoxy]-5-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxolan-3-ol
CID 102415998
(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
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-3-[(2S,3S,4R,5R)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolane
CID 46895701
(3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 70039715
(2R,3R,4R,5R,6R)-6-[(4-chlorophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 22956578
(2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol
CID 171126595
(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-2-phenylselanyloxyoxan-3-ol?
The IUPAC name of (2S,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-2-phenylselanyloxyoxan-3-ol (CID 101024194) is (2S,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-2-phenylselanyloxyoxan-3-ol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-2-phenylselanyloxyoxan-3-ol?
The canonical SMILES for (2S,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-2-phenylselanyloxyoxan-3-ol is COc1ccc(COC[C@H]2O[C@@H](O[Se]c3ccccc3)[C@H](O)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of (2S,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-2-phenylselanyloxyoxan-3-ol?
The InChIKey is JPCSZHVOEVTLEV-HFDGEQGOSA-N. The full InChI is InChI=1S/C36H40O9Se/c1-38-28-15-9-25(10-16-28)21-41-24-32-34(42-22-26-11-17-29(39-2)18-12-26)35(43-23-27-13-19-30(40-3)20-14-27)33(37)36(44-32)45-46-31-7-5-4-6-8-31/h4-20,32-37H,21-24H2,1-3H3/t32-,33-,34-,35-,36+/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-2-phenylselanyloxyoxan-3-ol?
(2S,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-2-phenylselanyloxyoxan-3-ol has a molecular weight of 695.67 g/mol, XLogP of 4.45, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-2-phenylselanyloxyoxan-3-ol is sourced from PubChem (CID 101024194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).