(2R,3R,4S,5R,6R)-6-(benzenesulfinyl)-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol

C28H32O8S — CID 56611471

IUPAC(2R,3R,4S,5R,6R)-6-(benzenesulfinyl)-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol
SMILESCOc1ccc(COC[C@H]2O[C@H](S(=O)c3ccccc3)[C@H](OCc3ccc(OC)cc3)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C28H32O8S/c1-32-21-12-8-19(9-13-21)16-34-18-24-25(29)26(30)27(35-17-20-10-14-22(33-2)15-11-20)28(36-24)37(31)23-6-4-3-5-7-23/h3-15,24-30H,16-18H2,1-2H3/t24-,25+,26+,27-,28-,37?/m1/s1
InChIKeyNYFQGGBGZSXWTQ-LQAFKAENSA-N
MW528.62 g/mol
LogP3.06
Rot. Bonds11

About (2R,3R,4S,5R,6R)-6-(benzenesulfinyl)-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol

(2R,3R,4S,5R,6R)-6-(benzenesulfinyl)-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol (PubChem CID 56611471) has the molecular formula C28H32O8S and a molecular weight of 528.62 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-(benzenesulfinyl)-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-6-(benzenesulfinyl)-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol
PubChem CID56611471
Molecular FormulaC28H32O8S
Molecular Weight528.62 g/mol
Exact Mass528.18
IUPAC Name(2R,3R,4S,5R,6R)-6-(benzenesulfinyl)-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol
SMILESCOc1ccc(COC[C@H]2O[C@H](S(=O)c3ccccc3)[C@H](OCc3ccc(OC)cc3)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C28H32O8S/c1-32-21-12-8-19(9-13-21)16-34-18-24-25(29)26(30)27(35-17-20-10-14-22(33-2)15-11-20)28(36-24)37(31)23-6-4-3-5-7-23/h3-15,24-30H,16-18H2,1-2H3/t24-,25+,26+,27-,28-,37?/m1/s1
InChIKeyNYFQGGBGZSXWTQ-LQAFKAENSA-N
XLogP3.06
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5R,6R)-6-(benzenesulfinyl)-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol with MolForge

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Related Compounds

(3S,4S,5R,6R)-2-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 152748435
(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
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 171122808
(2R,3R,4S,5R,6S)-6-ethylsulfanyl-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol
CID 22879001
(2S,3R,4S,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10769142
(3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol
CID 10814024
(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
(2R,3R,4R,5S,6R)-3-(4-methoxyanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171124334
6-(4-methoxyphenoxy)-5-methyl-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 59863611
(4R,5R,6R)-2-(4-methoxyphenoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 102169011

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-6-(benzenesulfinyl)-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-6-(benzenesulfinyl)-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol (CID 56611471) is (2R,3R,4S,5R,6R)-6-(benzenesulfinyl)-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-6-(benzenesulfinyl)-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-6-(benzenesulfinyl)-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol is COc1ccc(COC[C@H]2O[C@H](S(=O)c3ccccc3)[C@H](OCc3ccc(OC)cc3)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5R,6R)-6-(benzenesulfinyl)-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol?
The InChIKey is NYFQGGBGZSXWTQ-LQAFKAENSA-N. The full InChI is InChI=1S/C28H32O8S/c1-32-21-12-8-19(9-13-21)16-34-18-24-25(29)26(30)27(35-17-20-10-14-22(33-2)15-11-20)28(36-24)37(31)23-6-4-3-5-7-23/h3-15,24-30H,16-18H2,1-2H3/t24-,25+,26+,27-,28-,37?/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-6-(benzenesulfinyl)-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol?
(2R,3R,4S,5R,6R)-6-(benzenesulfinyl)-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol has a molecular weight of 528.62 g/mol, XLogP of 3.06, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-6-(benzenesulfinyl)-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol is sourced from PubChem (CID 56611471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).