(4aR,6R,8R,8aS)-8-[(2S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C47H50O8S — CID 102198029

IUPAC(4aR,6R,8R,8aS)-8-[(2S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCc1ccc(S[C@@H]2C[C@@H](O[C@@H]3C[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O3)[C@@H]3OC(c4ccccc4)OC[C@H]3O2)cc1
InChIInChI=1S/C47H50O8S/c1-33-22-24-38(25-23-33)56-44-27-40(46-42(54-44)32-51-47(55-46)37-20-12-5-13-21-37)52-43-26-39(49-29-35-16-8-3-9-17-35)45(50-30-36-18-10-4-11-19-36)41(53-43)31-48-28-34-14-6-2-7-15-34/h2-25,39-47H,26-32H2,1H3/t39-,40-,41-,42-,43+,44-,45+,46+,47?/m1/s1
InChIKeyCOGVEXRDNQTYTD-IPJKUPNQSA-N
MW774.98 g/mol
LogP9.20
Rot. Bonds15

About (4aR,6R,8R,8aS)-8-[(2S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(4aR,6R,8R,8aS)-8-[(2S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 102198029) has the molecular formula C47H50O8S and a molecular weight of 774.98 g/mol. Its IUPAC name is (4aR,6R,8R,8aS)-8-[(2S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6R,8R,8aS)-8-[(2S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID102198029
Molecular FormulaC47H50O8S
Molecular Weight774.98 g/mol
Exact Mass774.32
IUPAC Name(4aR,6R,8R,8aS)-8-[(2S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCc1ccc(S[C@@H]2C[C@@H](O[C@@H]3C[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O3)[C@@H]3OC(c4ccccc4)OC[C@H]3O2)cc1
InChIInChI=1S/C47H50O8S/c1-33-22-24-38(25-23-33)56-44-27-40(46-42(54-44)32-51-47(55-46)37-20-12-5-13-21-37)52-43-26-39(49-29-35-16-8-3-9-17-35)45(50-30-36-18-10-4-11-19-36)41(53-43)31-48-28-34-14-6-2-7-15-34/h2-25,39-47H,26-32H2,1H3/t39-,40-,41-,42-,43+,44-,45+,46+,47?/m1/s1
InChIKeyCOGVEXRDNQTYTD-IPJKUPNQSA-N
XLogP9.20
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.98
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4aR,6R,8R,8aS)-8-[(2S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Related Compounds

(4R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 126612117
(4aR,6R,7S,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102574503
(2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 70904884
(2R,4aR,6S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 129388590
(4aR,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 67157648
(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-8-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102396173
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-7-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102244235
(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7,8-bis[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 162786707
(2R,4aR,6S)-7-[(2S,4R,5S)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 126608880
(2R,4aR,6R,7S,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-8-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11343568
(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-8-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 101414844

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8R,8aS)-8-[(2S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,6R,8R,8aS)-8-[(2S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 102198029) is (4aR,6R,8R,8aS)-8-[(2S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,6R,8R,8aS)-8-[(2S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,6R,8R,8aS)-8-[(2S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is Cc1ccc(S[C@@H]2C[C@@H](O[C@@H]3C[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O3)[C@@H]3OC(c4ccccc4)OC[C@H]3O2)cc1.
What is the InChIKey of (4aR,6R,8R,8aS)-8-[(2S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is COGVEXRDNQTYTD-IPJKUPNQSA-N. The full InChI is InChI=1S/C47H50O8S/c1-33-22-24-38(25-23-33)56-44-27-40(46-42(54-44)32-51-47(55-46)37-20-12-5-13-21-37)52-43-26-39(49-29-35-16-8-3-9-17-35)45(50-30-36-18-10-4-11-19-36)41(53-43)31-48-28-34-14-6-2-7-15-34/h2-25,39-47H,26-32H2,1H3/t39-,40-,41-,42-,43+,44-,45+,46+,47?/m1/s1.
What are the key properties of (4aR,6R,8R,8aS)-8-[(2S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(4aR,6R,8R,8aS)-8-[(2S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 774.98 g/mol, XLogP of 9.20, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8R,8aS)-8-[(2S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 102198029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).