(2S,4aR,6R,7R,8S,8aS)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C73H78O15 — CID 25198600

IUPAC(2S,4aR,6R,7R,8S,8aS)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCOc1ccc(COC[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@@H]4CO[C@H](c5ccccc5)O[C@@H]4[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C73H78O15/c1-74-60-37-33-57(34-38-60)41-76-48-62(77-42-58-35-39-61(75-2)40-36-58)49-83-72-69(81-46-55-27-15-6-16-28-55)67(79-44-53-23-11-4-12-24-53)65(78-43-52-21-9-3-10-22-52)63(86-72)50-85-73-70(82-47-56-29-17-7-18-30-56)68(80-45-54-25-13-5-14-26-54)66-64(87-73)51-84-71(88-66)59-31-19-8-20-32-59/h3-40,62-73H,41-51H2,1-2H3/t62-,63+,64+,65-,66-,67-,68-,69+,70+,71-,72+,73+/m0/s1
InChIKeySXLPSKJFPQNJLW-WTOFCTCUSA-N
MW1195.41 g/mol
LogP12.33
Rot. Bonds31

About (2S,4aR,6R,7R,8S,8aS)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2S,4aR,6R,7R,8S,8aS)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 25198600) has the molecular formula C73H78O15 and a molecular weight of 1195.41 g/mol. Its IUPAC name is (2S,4aR,6R,7R,8S,8aS)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2S,4aR,6R,7R,8S,8aS)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID25198600
Molecular FormulaC73H78O15
Molecular Weight1195.41 g/mol
Exact Mass1194.53
IUPAC Name(2S,4aR,6R,7R,8S,8aS)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCOc1ccc(COC[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@@H]4CO[C@H](c5ccccc5)O[C@@H]4[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C73H78O15/c1-74-60-37-33-57(34-38-60)41-76-48-62(77-42-58-35-39-61(75-2)40-36-58)49-83-72-69(81-46-55-27-15-6-16-28-55)67(79-44-53-23-11-4-12-24-53)65(78-43-52-21-9-3-10-22-52)63(86-72)50-85-73-70(82-47-56-29-17-7-18-30-56)68(80-45-54-25-13-5-14-26-54)66-64(87-73)51-84-71(88-66)59-31-19-8-20-32-59/h3-40,62-73H,41-51H2,1-2H3/t62-,63+,64+,65-,66-,67-,68-,69+,70+,71-,72+,73+/m0/s1
InChIKeySXLPSKJFPQNJLW-WTOFCTCUSA-N
XLogP12.33
TPSA138.45 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.41
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze (2S,4aR,6R,7R,8S,8aS)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Related Compounds

(4aR,6R,7R,8S,8aS)-6-[(2R)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102034787
(6R,8S,8aS)-6-methoxy-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 59269860
(2S,4aR,6S,7R,8R,8aS)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-[(2R,3R,4S,5R,6S)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11104953
(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
(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,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
[(2S,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 71761998
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
(2S,4aR,6S,7R,8S,8aS)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97045413
(2R,4aS,6R,7R,8S,8aR)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71776412
(4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate
CID 102191031
[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8S,8aR)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl]methanol
CID 72696011

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6R,7R,8S,8aS)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (2S,4aR,6R,7R,8S,8aS)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 25198600) is (2S,4aR,6R,7R,8S,8aS)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (2S,4aR,6R,7R,8S,8aS)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (2S,4aR,6R,7R,8S,8aS)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is COc1ccc(COC[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@@H]4CO[C@H](c5ccccc5)O[C@@H]4[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)OCc2ccc(OC)cc2)cc1.
What is the InChIKey of (2S,4aR,6R,7R,8S,8aS)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is SXLPSKJFPQNJLW-WTOFCTCUSA-N. The full InChI is InChI=1S/C73H78O15/c1-74-60-37-33-57(34-38-60)41-76-48-62(77-42-58-35-39-61(75-2)40-36-58)49-83-72-69(81-46-55-27-15-6-16-28-55)67(79-44-53-23-11-4-12-24-53)65(78-43-52-21-9-3-10-22-52)63(86-72)50-85-73-70(82-47-56-29-17-7-18-30-56)68(80-45-54-25-13-5-14-26-54)66-64(87-73)51-84-71(88-66)59-31-19-8-20-32-59/h3-40,62-73H,41-51H2,1-2H3/t62-,63+,64+,65-,66-,67-,68-,69+,70+,71-,72+,73+/m0/s1.
What are the key properties of (2S,4aR,6R,7R,8S,8aS)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2S,4aR,6R,7R,8S,8aS)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 1195.41 g/mol, XLogP of 12.33, 31 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6R,7R,8S,8aS)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 25198600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).