(2R,3R,4S,5R,6S)-2-[2-[3-[[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]phenyl]ethoxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol

C52H60O11S — CID 134878555

IUPAC(2R,3R,4S,5R,6S)-2-[2-[3-[[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]phenyl]ethoxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESCCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2cccc(CCOC[C@H]3O[C@H](OC)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3O)c2)[C@H]1OCc1ccccc1
InChIInChI=1S/C52H60O11S/c1-3-64-52-49(59-32-39-21-12-6-13-22-39)47(45-43(62-52)35-60-50(63-45)41-25-14-7-15-26-41)57-33-40-24-16-23-36(29-40)27-28-55-34-42-44(53)46(56-30-37-17-8-4-9-18-37)48(51(54-2)61-42)58-31-38-19-10-5-11-20-38/h4-26,29,42-53H,3,27-28,30-35H2,1-2H3/t42-,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+/m1/s1
InChIKeyCZVUERIMVIUMQR-WOKLRKSOSA-N
MW893.11 g/mol
LogP8.21
Rot. Bonds21

About (2R,3R,4S,5R,6S)-2-[2-[3-[[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]phenyl]ethoxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol

(2R,3R,4S,5R,6S)-2-[2-[3-[[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]phenyl]ethoxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol (PubChem CID 134878555) has the molecular formula C52H60O11S and a molecular weight of 893.11 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-[2-[3-[[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]phenyl]ethoxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-[2-[3-[[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]phenyl]ethoxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
PubChem CID134878555
Molecular FormulaC52H60O11S
Molecular Weight893.11 g/mol
Exact Mass892.39
IUPAC Name(2R,3R,4S,5R,6S)-2-[2-[3-[[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]phenyl]ethoxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESCCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2cccc(CCOC[C@H]3O[C@H](OC)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3O)c2)[C@H]1OCc1ccccc1
InChIInChI=1S/C52H60O11S/c1-3-64-52-49(59-32-39-21-12-6-13-22-39)47(45-43(62-52)35-60-50(63-45)41-25-14-7-15-26-41)57-33-40-24-16-23-36(29-40)27-28-55-34-42-44(53)46(56-30-37-17-8-4-9-18-37)48(51(54-2)61-42)58-31-38-19-10-5-11-20-38/h4-26,29,42-53H,3,27-28,30-35H2,1-2H3/t42-,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+/m1/s1
InChIKeyCZVUERIMVIUMQR-WOKLRKSOSA-N
XLogP8.21
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.11
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6S)-2-[2-[3-[[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]phenyl]ethoxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8S,8aR)-7,8-dibenzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzyloxy-2-(benzyloxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
CID 460515
(2R,3R,4S,5R,6R)-2-[bis(methylsulfanyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 11490684
Bn(-2)[Bn(-4)][Bn(-6)]Gal(b1-4)[Bn(-2)][Bn(-3)][Bn(-6)]b-Glc1Me
CID 11814937
2,3,4,6-Tetra-O-benzyl-1-C-[bis(methylthio)methyl]-D-glucopyranose
CID 54523007
2-Phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 58178474
2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane
CID 59141073
(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 126757694
(6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 135035711
(4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
CID 56624915
(2S,4S,5S)-2-fluoro-6-[[(2R,4S,5S)-3-[(2S,4S,5S)-6-[[(2R,4R,5R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-ol
CID 146030626
(2R,4aR,6R,7R,8S,8aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;(2R,4aR,6S,7R,8S,8aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;(2R,3R,4S,5R,6S)-6-[(2R,3E,5E)-5,7-bis(trifluoromethyl)octa-3,5,7-trien-2-yl]oxy-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxane-3,4-diol
CID 157575642
(2R,4S,5S)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-ol
CID 158059758

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-[2-[3-[[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]phenyl]ethoxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-[2-[3-[[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]phenyl]ethoxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol (CID 134878555) is (2R,3R,4S,5R,6S)-2-[2-[3-[[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]phenyl]ethoxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-[2-[3-[[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]phenyl]ethoxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-[2-[3-[[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]phenyl]ethoxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol is CCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2cccc(CCOC[C@H]3O[C@H](OC)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3O)c2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-[2-[3-[[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]phenyl]ethoxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol?
The InChIKey is CZVUERIMVIUMQR-WOKLRKSOSA-N. The full InChI is InChI=1S/C52H60O11S/c1-3-64-52-49(59-32-39-21-12-6-13-22-39)47(45-43(62-52)35-60-50(63-45)41-25-14-7-15-26-41)57-33-40-24-16-23-36(29-40)27-28-55-34-42-44(53)46(56-30-37-17-8-4-9-18-37)48(51(54-2)61-42)58-31-38-19-10-5-11-20-38/h4-26,29,42-53H,3,27-28,30-35H2,1-2H3/t42-,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-[2-[3-[[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]phenyl]ethoxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol?
(2R,3R,4S,5R,6S)-2-[2-[3-[[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]phenyl]ethoxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol has a molecular weight of 893.11 g/mol, XLogP of 8.21, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-[2-[3-[[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]phenyl]ethoxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol is sourced from PubChem (CID 134878555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).