(2R,3S,4R,4aR,8aR)-2-(hydroxymethyl)-3-phenylmethoxy-7-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol

C22H26O5S — CID 162412059

IUPAC(2R,3S,4R,4aR,8aR)-2-(hydroxymethyl)-3-phenylmethoxy-7-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol
SMILESOC[C@H]1O[C@@H]2CC(Sc3ccccc3)CO[C@@H]2[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H26O5S/c23-12-19-22(25-13-15-7-3-1-4-8-15)20(24)21-18(27-19)11-17(14-26-21)28-16-9-5-2-6-10-16/h1-10,17-24H,11-14H2/t17?,18-,19-,20-,21+,22-/m1/s1
InChIKeyQVZNJPLIEULCAG-MINVAQPASA-N
MW402.51 g/mol
LogP2.64
Rot. Bonds6

About (2R,3S,4R,4aR,8aR)-2-(hydroxymethyl)-3-phenylmethoxy-7-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol

(2R,3S,4R,4aR,8aR)-2-(hydroxymethyl)-3-phenylmethoxy-7-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol (PubChem CID 162412059) has the molecular formula C22H26O5S and a molecular weight of 402.51 g/mol. Its IUPAC name is (2R,3S,4R,4aR,8aR)-2-(hydroxymethyl)-3-phenylmethoxy-7-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol.

Molecular Properties

Compound Name(2R,3S,4R,4aR,8aR)-2-(hydroxymethyl)-3-phenylmethoxy-7-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol
PubChem CID162412059
Molecular FormulaC22H26O5S
Molecular Weight402.51 g/mol
Exact Mass402.15
IUPAC Name(2R,3S,4R,4aR,8aR)-2-(hydroxymethyl)-3-phenylmethoxy-7-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol
SMILESOC[C@H]1O[C@@H]2CC(Sc3ccccc3)CO[C@@H]2[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H26O5S/c23-12-19-22(25-13-15-7-3-1-4-8-15)20(24)21-18(27-19)11-17(14-26-21)28-16-9-5-2-6-10-16/h1-10,17-24H,11-14H2/t17?,18-,19-,20-,21+,22-/m1/s1
InChIKeyQVZNJPLIEULCAG-MINVAQPASA-N
XLogP2.64
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4R,4aR,8aR)-2-(hydroxymethyl)-3-phenylmethoxy-7-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 11318721
[2-(aminomethyl)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methanol
CID 73236465
(3R,4R,5S,6R)-3,6-bis(hydroxymethyl)-5-phenylmethoxyoxane-2,4-diol
CID 15235478
(2S,3R,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 10800923
(2S,3S,4S,5S,6S)-6-(hydroxymethyl)-3-phenylmethoxyoxane-2,4,5-triol
CID 91699471
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 10973150
(3S,4R,5S,6S)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 154701983
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 10725041
(2R,3S,4S,5S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 162899851
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 74378451
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol
CID 11961727
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-methyl-4-phenylmethoxyoxolan-3-ol
CID 58747870

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,4aR,8aR)-2-(hydroxymethyl)-3-phenylmethoxy-7-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol?
The IUPAC name of (2R,3S,4R,4aR,8aR)-2-(hydroxymethyl)-3-phenylmethoxy-7-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol (CID 162412059) is (2R,3S,4R,4aR,8aR)-2-(hydroxymethyl)-3-phenylmethoxy-7-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol.
What is the SMILES notation for (2R,3S,4R,4aR,8aR)-2-(hydroxymethyl)-3-phenylmethoxy-7-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol?
The canonical SMILES for (2R,3S,4R,4aR,8aR)-2-(hydroxymethyl)-3-phenylmethoxy-7-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol is OC[C@H]1O[C@@H]2CC(Sc3ccccc3)CO[C@@H]2[C@@H](O)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,3S,4R,4aR,8aR)-2-(hydroxymethyl)-3-phenylmethoxy-7-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol?
The InChIKey is QVZNJPLIEULCAG-MINVAQPASA-N. The full InChI is InChI=1S/C22H26O5S/c23-12-19-22(25-13-15-7-3-1-4-8-15)20(24)21-18(27-19)11-17(14-26-21)28-16-9-5-2-6-10-16/h1-10,17-24H,11-14H2/t17?,18-,19-,20-,21+,22-/m1/s1.
What are the key properties of (2R,3S,4R,4aR,8aR)-2-(hydroxymethyl)-3-phenylmethoxy-7-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol?
(2R,3S,4R,4aR,8aR)-2-(hydroxymethyl)-3-phenylmethoxy-7-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol has a molecular weight of 402.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,4aR,8aR)-2-(hydroxymethyl)-3-phenylmethoxy-7-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol is sourced from PubChem (CID 162412059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).