[(4S,4aR,6R,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]methoxy-tert-butyl-diphenylsilane

C73H80O13Si — CID 102212666

IUPAC[(4S,4aR,6R,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCOc1ccc(C2O[C@H]3[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H](O[C@H]4[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@@H](OC)O[C@@H]4COCc4ccccc4)O[C@@H]3[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1
InChIInChI=1S/C73H80O13Si/c1-73(2,3)87(59-37-23-11-24-38-59,60-39-25-12-26-40-60)81-51-62-64-67(86-70(82-62)57-41-43-58(74-4)44-42-57)66(78-47-54-31-17-8-18-32-54)69(80-49-56-35-21-10-22-36-56)72(85-64)84-63-61(50-76-45-52-27-13-6-14-28-52)83-71(75-5)68(79-48-55-33-19-9-20-34-55)65(63)77-46-53-29-15-7-16-30-53/h6-44,61-72H,45-51H2,1-5H3/t61-,62+,63-,64-,65+,66+,67-,68-,69+,70?,71+,72-/m1/s1
InChIKeyQEUVODCYNJWXSM-ONGPTMQESA-N
MW1193.52 g/mol
LogP12.09
Rot. Bonds26

About [(4S,4aR,6R,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]methoxy-tert-butyl-diphenylsilane

[(4S,4aR,6R,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 102212666) has the molecular formula C73H80O13Si and a molecular weight of 1193.52 g/mol. Its IUPAC name is [(4S,4aR,6R,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(4S,4aR,6R,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID102212666
Molecular FormulaC73H80O13Si
Molecular Weight1193.52 g/mol
Exact Mass1192.54
IUPAC Name[(4S,4aR,6R,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCOc1ccc(C2O[C@H]3[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H](O[C@H]4[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@@H](OC)O[C@@H]4COCc4ccccc4)O[C@@H]3[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1
InChIInChI=1S/C73H80O13Si/c1-73(2,3)87(59-37-23-11-24-38-59,60-39-25-12-26-40-60)81-51-62-64-67(86-70(82-62)57-41-43-58(74-4)44-42-57)66(78-47-54-31-17-8-18-32-54)69(80-49-56-35-21-10-22-36-56)72(85-64)84-63-61(50-76-45-52-27-13-6-14-28-52)83-71(75-5)68(79-48-55-33-19-9-20-34-55)65(63)77-46-53-29-15-7-16-30-53/h6-44,61-72H,45-51H2,1-5H3/t61-,62+,63-,64-,65+,66+,67-,68-,69+,70?,71+,72-/m1/s1
InChIKeyQEUVODCYNJWXSM-ONGPTMQESA-N
XLogP12.09
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.52
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(4S,4aR,6R,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]methoxy-tert-butyl-diphenylsilane with MolForge

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Related Compounds

(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-3-[(2S,3S,4R,5R)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolane
CID 46895701
(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
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 100969790
tert-butyl-[[(2R,3R,4S,5R,6S)-3-[(R)-deuterio(phenyl)methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane
CID 56641791
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-2-methyl-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 21020176
(3aS,4R,6S,7R,7aS)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 11766072
[(2R,3R,4S,5S)-5-[(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 46895944
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(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,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,3S,4S,5R,6S)-2-(iodomethyl)-6-methoxy-4,5-bis(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 10079675
(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

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,6R,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(4S,4aR,6R,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]methoxy-tert-butyl-diphenylsilane (CID 102212666) is [(4S,4aR,6R,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(4S,4aR,6R,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(4S,4aR,6R,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]methoxy-tert-butyl-diphenylsilane is COc1ccc(C2O[C@H]3[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H](O[C@H]4[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@@H](OC)O[C@@H]4COCc4ccccc4)O[C@@H]3[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1.
What is the InChIKey of [(4S,4aR,6R,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is QEUVODCYNJWXSM-ONGPTMQESA-N. The full InChI is InChI=1S/C73H80O13Si/c1-73(2,3)87(59-37-23-11-24-38-59,60-39-25-12-26-40-60)81-51-62-64-67(86-70(82-62)57-41-43-58(74-4)44-42-57)66(78-47-54-31-17-8-18-32-54)69(80-49-56-35-21-10-22-36-56)72(85-64)84-63-61(50-76-45-52-27-13-6-14-28-52)83-71(75-5)68(79-48-55-33-19-9-20-34-55)65(63)77-46-53-29-15-7-16-30-53/h6-44,61-72H,45-51H2,1-5H3/t61-,62+,63-,64-,65+,66+,67-,68-,69+,70?,71+,72-/m1/s1.
What are the key properties of [(4S,4aR,6R,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]methoxy-tert-butyl-diphenylsilane?
[(4S,4aR,6R,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 1193.52 g/mol, XLogP of 12.09, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,6R,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 102212666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).