(4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane

C54H58O9 — CID 73054113

IUPAC(4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane
SMILESCOc1ccc(C2OC[C@@H](OCc3ccccc3)[C@@H](CC[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)O2)cc1
InChIInChI=1S/C54H58O9/c1-55-46-29-27-45(28-30-46)54-61-39-49(57-34-41-19-9-3-10-20-41)47(63-54)31-32-48-51(58-35-42-21-11-4-12-22-42)53(60-37-44-25-15-6-16-26-44)52(59-36-43-23-13-5-14-24-43)50(62-48)38-56-33-40-17-7-2-8-18-40/h2-30,47-54H,31-39H2,1H3/t47-,48+,49-,50-,51+,52+,53-,54?/m1/s1
InChIKeyKILVWWCOAPUZDM-MVSTYIQOSA-N
MW851.05 g/mol
LogP10.22
Rot. Bonds21

About (4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane

(4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane (PubChem CID 73054113) has the molecular formula C54H58O9 and a molecular weight of 851.05 g/mol. Its IUPAC name is (4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane.

Molecular Properties

Compound Name(4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane
PubChem CID73054113
Molecular FormulaC54H58O9
Molecular Weight851.05 g/mol
Exact Mass850.41
IUPAC Name(4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane
SMILESCOc1ccc(C2OC[C@@H](OCc3ccccc3)[C@@H](CC[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)O2)cc1
InChIInChI=1S/C54H58O9/c1-55-46-29-27-45(28-30-46)54-61-39-49(57-34-41-19-9-3-10-20-41)47(63-54)31-32-48-51(58-35-42-21-11-4-12-22-42)53(60-37-44-25-15-6-16-26-44)52(59-36-43-23-13-5-14-24-43)50(62-48)38-56-33-40-17-7-2-8-18-40/h2-30,47-54H,31-39H2,1H3/t47-,48+,49-,50-,51+,52+,53-,54?/m1/s1
InChIKeyKILVWWCOAPUZDM-MVSTYIQOSA-N
XLogP10.22
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.05
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane with MolForge

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Related Compounds

(4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol
CID 73054112
[(4S,5S)-2-(4-methoxyphenyl)-5-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol
CID 11221635
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
(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
(2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
(2S,3R,4S,5R,6R)-2-(4-methoxyphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101216183
(2S,4R,4aS,6R,7S,8S,8aR)-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-(trityloxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 25170282
(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
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3S,4S)-3-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 135017778

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane?
The IUPAC name of (4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane (CID 73054113) is (4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane.
What is the SMILES notation for (4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane?
The canonical SMILES for (4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane is COc1ccc(C2OC[C@@H](OCc3ccccc3)[C@@H](CC[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)O2)cc1.
What is the InChIKey of (4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane?
The InChIKey is KILVWWCOAPUZDM-MVSTYIQOSA-N. The full InChI is InChI=1S/C54H58O9/c1-55-46-29-27-45(28-30-46)54-61-39-49(57-34-41-19-9-3-10-20-41)47(63-54)31-32-48-51(58-35-42-21-11-4-12-22-42)53(60-37-44-25-15-6-16-26-44)52(59-36-43-23-13-5-14-24-43)50(62-48)38-56-33-40-17-7-2-8-18-40/h2-30,47-54H,31-39H2,1H3/t47-,48+,49-,50-,51+,52+,53-,54?/m1/s1.
What are the key properties of (4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane?
(4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane has a molecular weight of 851.05 g/mol, XLogP of 10.22, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane is sourced from PubChem (CID 73054113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).