[(3aS,4R,7aS)-6-[[(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]methyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

C54H64O9Si — CID 101272975

IUPAC[(3aS,4R,7aS)-6-[[(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]methyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](CC2=C[C@@H]3OC(C)(C)O[C@@H]3[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C54H64O9Si/c1-53(2,3)64(43-28-18-10-19-29-43,44-30-20-11-21-31-44)59-38-48-50-46(62-54(4,5)63-50)33-42(60-48)32-45-47(37-56-34-39-22-12-7-13-23-39)61-52(55-6)51(58-36-41-26-16-9-17-27-41)49(45)57-35-40-24-14-8-15-25-40/h7-31,33,45-52H,32,34-38H2,1-6H3/t45-,46+,47-,48-,49+,50+,51-,52+/m1/s1
InChIKeyIZNLXLZJXIWFCJ-KAIOJUPHSA-N
MW885.18 g/mol
LogP9.13
Rot. Bonds18

About [(3aS,4R,7aS)-6-[[(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]methyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

[(3aS,4R,7aS)-6-[[(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]methyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 101272975) has the molecular formula C54H64O9Si and a molecular weight of 885.18 g/mol. Its IUPAC name is [(3aS,4R,7aS)-6-[[(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]methyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3aS,4R,7aS)-6-[[(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]methyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID101272975
Molecular FormulaC54H64O9Si
Molecular Weight885.18 g/mol
Exact Mass884.43
IUPAC Name[(3aS,4R,7aS)-6-[[(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]methyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](CC2=C[C@@H]3OC(C)(C)O[C@@H]3[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C54H64O9Si/c1-53(2,3)64(43-28-18-10-19-29-43,44-30-20-11-21-31-44)59-38-48-50-46(62-54(4,5)63-50)33-42(60-48)32-45-47(37-56-34-39-22-12-7-13-23-39)61-52(55-6)51(58-36-41-26-16-9-17-27-41)49(45)57-35-40-24-14-8-15-25-40/h7-31,33,45-52H,32,34-38H2,1-6H3/t45-,46+,47-,48-,49+,50+,51-,52+/m1/s1
InChIKeyIZNLXLZJXIWFCJ-KAIOJUPHSA-N
XLogP9.13
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.18
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aS,4R,7aS)-6-[[(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]methyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane with MolForge

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Related Compounds

[(3aR,4R,7aR)-6-[fluoro-[(2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 102075538
(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
(3R,4S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxy-5-phenylmethoxyoxan-3-ol;(3R,4S,6S)-2-ethyl-4,6-dimethoxy-5-phenylmethoxyoxan-3-ol
CID 91336528
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
CID 91298006
CID 91298006
[(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
(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 22887291
[(3aS,6R,7R,7aR)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methoxy-tert-butyl-diphenylsilane
CID 11261102
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2R,3S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethynyl]-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102329909
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7aS)-6-[[(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]methyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(3aS,4R,7aS)-6-[[(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]methyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (CID 101272975) is [(3aS,4R,7aS)-6-[[(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]methyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3aS,4R,7aS)-6-[[(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]methyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(3aS,4R,7aS)-6-[[(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]methyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](CC2=C[C@@H]3OC(C)(C)O[C@@H]3[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3aS,4R,7aS)-6-[[(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]methyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is IZNLXLZJXIWFCJ-KAIOJUPHSA-N. The full InChI is InChI=1S/C54H64O9Si/c1-53(2,3)64(43-28-18-10-19-29-43,44-30-20-11-21-31-44)59-38-48-50-46(62-54(4,5)63-50)33-42(60-48)32-45-47(37-56-34-39-22-12-7-13-23-39)61-52(55-6)51(58-36-41-26-16-9-17-27-41)49(45)57-35-40-24-14-8-15-25-40/h7-31,33,45-52H,32,34-38H2,1-6H3/t45-,46+,47-,48-,49+,50+,51-,52+/m1/s1.
What are the key properties of [(3aS,4R,7aS)-6-[[(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]methyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
[(3aS,4R,7aS)-6-[[(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]methyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 885.18 g/mol, XLogP of 9.13, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aS)-6-[[(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]methyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 101272975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).