[(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

C60H67FO9Si — CID 102075538

IUPAC[(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
SMILESCC1(C)O[C@@H]2[C@@H](C=C(C(F)[C@@H]3O[C@@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C60H67FO9Si/c1-59(2,3)71(47-32-20-10-21-33-47,48-34-22-11-23-35-48)66-42-52-54-50(69-60(4,5)70-54)36-49(67-52)53(61)56-58(65-40-46-30-18-9-19-31-46)57(64-39-45-28-16-8-17-29-45)55(63-38-44-26-14-7-15-27-44)51(68-56)41-62-37-43-24-12-6-13-25-43/h6-36,50-58H,37-42H2,1-5H3/t50-,51+,52-,53?,54-,55+,56+,57-,58+/m1/s1
InChIKeyTUWXHLFADXZZKS-KMYCYXFWSA-N
MW979.27 g/mol
LogP10.44
Rot. Bonds20

About [(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

[(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 (PubChem CID 102075538) has the molecular formula C60H67FO9Si and a molecular weight of 979.27 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102075538
Molecular FormulaC60H67FO9Si
Molecular Weight979.27 g/mol
Exact Mass978.45
IUPAC Name[(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
SMILESCC1(C)O[C@@H]2[C@@H](C=C(C(F)[C@@H]3O[C@@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C60H67FO9Si/c1-59(2,3)71(47-32-20-10-21-33-47,48-34-22-11-23-35-48)66-42-52-54-50(69-60(4,5)70-54)36-49(67-52)53(61)56-58(65-40-46-30-18-9-19-31-46)57(64-39-45-28-16-8-17-29-45)55(63-38-44-26-14-7-15-27-44)51(68-56)41-62-37-43-24-12-6-13-25-43/h6-36,50-58H,37-42H2,1-5H3/t50-,51+,52-,53?,54-,55+,56+,57-,58+/m1/s1
InChIKeyTUWXHLFADXZZKS-KMYCYXFWSA-N
XLogP10.44
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.27
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 171122175
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
[(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,4R,5R)-2-[(3R,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 89005943
(2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 59583834
CID 91298006
CID 91298006
1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol
CID 155768067
(2S,3R,4S,5R,6R)-6-[[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 171124593
tert-butyl-diphenyl-[[(2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methoxy]silane
CID 11592982
(2S,3S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxane-2,3,4-triol
CID 171125092
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11104722

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)O[C@@H]2[C@@H](C=C(C(F)[C@@H]3O[C@@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of [(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?
The InChIKey is TUWXHLFADXZZKS-KMYCYXFWSA-N. The full InChI is InChI=1S/C60H67FO9Si/c1-59(2,3)71(47-32-20-10-21-33-47,48-34-22-11-23-35-48)66-42-52-54-50(69-60(4,5)70-54)36-49(67-52)53(61)56-58(65-40-46-30-18-9-19-31-46)57(64-39-45-28-16-8-17-29-45)55(63-38-44-26-14-7-15-27-44)51(68-56)41-62-37-43-24-12-6-13-25-43/h6-36,50-58H,37-42H2,1-5H3/t50-,51+,52-,53?,54-,55+,56+,57-,58+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 979.27 g/mol, XLogP of 10.44, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102075538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).