(2S,3S,4S,5R)-2-(2-hydroxyethoxy)-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-ol

C21H26O6Se — CID 134874698

IUPAC(2S,3S,4S,5R)-2-(2-hydroxyethoxy)-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-ol
SMILESCOc1ccc(COC2CO[C@H](OCCO)[C@@H]([Se]c3ccccc3)[C@H]2O)cc1
InChIInChI=1S/C21H26O6Se/c1-24-16-9-7-15(8-10-16)13-26-18-14-27-21(25-12-11-22)20(19(18)23)28-17-5-3-2-4-6-17/h2-10,18-23H,11-14H2,1H3/t18?,19-,20-,21-/m0/s1
InChIKeyHCWNZRJKLAXXPH-KTYMLHDXSA-N
MW453.39 g/mol
LogP1.12
Rot. Bonds9

About (2S,3S,4S,5R)-2-(2-hydroxyethoxy)-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-ol

(2S,3S,4S,5R)-2-(2-hydroxyethoxy)-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-ol (PubChem CID 134874698) has the molecular formula C21H26O6Se and a molecular weight of 453.39 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-(2-hydroxyethoxy)-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-ol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-(2-hydroxyethoxy)-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-ol
PubChem CID134874698
Molecular FormulaC21H26O6Se
Molecular Weight453.39 g/mol
Exact Mass454.09
IUPAC Name(2S,3S,4S,5R)-2-(2-hydroxyethoxy)-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-ol
SMILESCOc1ccc(COC2CO[C@H](OCCO)[C@@H]([Se]c3ccccc3)[C@H]2O)cc1
InChIInChI=1S/C21H26O6Se/c1-24-16-9-7-15(8-10-16)13-26-18-14-27-21(25-12-11-22)20(19(18)23)28-17-5-3-2-4-6-17/h2-10,18-23H,11-14H2,1H3/t18?,19-,20-,21-/m0/s1
InChIKeyHCWNZRJKLAXXPH-KTYMLHDXSA-N
XLogP1.12
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5R)-3-acetyloxy-5-[(4-methoxyphenyl)methoxy]-2-phenylselanyloxan-4-yl] acetate
CID 10874673
2-[[(3R,3aR,6S,6aR)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]ethanol
CID 146629320
(2S,4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxyoxan-4-ol
CID 10663083
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884
(2S,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-2-phenylselanyloxyoxan-3-ol
CID 101024194
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(1R,3S,4R)-2-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)cyclohexan-1-ol
CID 90854427
(3aR,6S,7S,7aR)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
CID 24767585
(2R,3S,4R,5R)-2-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
CID 144531993
(2R,3R,4S,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11253449

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-(2-hydroxyethoxy)-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-ol?
The IUPAC name of (2S,3S,4S,5R)-2-(2-hydroxyethoxy)-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-ol (CID 134874698) is (2S,3S,4S,5R)-2-(2-hydroxyethoxy)-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-ol.
What is the SMILES notation for (2S,3S,4S,5R)-2-(2-hydroxyethoxy)-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-ol?
The canonical SMILES for (2S,3S,4S,5R)-2-(2-hydroxyethoxy)-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-ol is COc1ccc(COC2CO[C@H](OCCO)[C@@H]([Se]c3ccccc3)[C@H]2O)cc1.
What is the InChIKey of (2S,3S,4S,5R)-2-(2-hydroxyethoxy)-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-ol?
The InChIKey is HCWNZRJKLAXXPH-KTYMLHDXSA-N. The full InChI is InChI=1S/C21H26O6Se/c1-24-16-9-7-15(8-10-16)13-26-18-14-27-21(25-12-11-22)20(19(18)23)28-17-5-3-2-4-6-17/h2-10,18-23H,11-14H2,1H3/t18?,19-,20-,21-/m0/s1.
What are the key properties of (2S,3S,4S,5R)-2-(2-hydroxyethoxy)-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-ol?
(2S,3S,4S,5R)-2-(2-hydroxyethoxy)-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-ol has a molecular weight of 453.39 g/mol, XLogP of 1.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-(2-hydroxyethoxy)-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-ol is sourced from PubChem (CID 134874698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).