[(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[2-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate

C58H54O12Si — CID 102443542

IUPAC[(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[2-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
SMILESCOc1ccc(COC2(c3ccccc3)O[C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3O2)c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C58H54O12Si/c1-57(2,3)71(46-31-19-9-20-32-46,47-33-21-10-22-34-47)70-48-37-45(62-4)36-35-43(48)38-64-58(44-29-17-8-18-30-44)68-52-51(67-55(61)42-27-15-7-16-28-42)50(66-54(60)41-25-13-6-14-26-41)49(65-56(52)69-58)39-63-53(59)40-23-11-5-12-24-40/h5-37,49-52,56H,38-39H2,1-4H3/t49-,50-,51+,52-,56-,58?/m1/s1
InChIKeyYHMWXTDOLVFDPJ-BRHDENTJSA-N
MW971.14 g/mol
LogP9.41
Rot. Bonds16

About [(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[2-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate

[(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[2-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate (PubChem CID 102443542) has the molecular formula C58H54O12Si and a molecular weight of 971.14 g/mol. Its IUPAC name is [(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[2-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[2-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
PubChem CID102443542
Molecular FormulaC58H54O12Si
Molecular Weight971.14 g/mol
Exact Mass970.34
IUPAC Name[(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[2-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
SMILESCOc1ccc(COC2(c3ccccc3)O[C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3O2)c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C58H54O12Si/c1-57(2,3)71(46-31-19-9-20-32-46,47-33-21-10-22-34-47)70-48-37-45(62-4)36-35-43(48)38-64-58(44-29-17-8-18-30-44)68-52-51(67-55(61)42-27-15-7-16-28-42)50(66-54(60)41-25-13-6-14-26-41)49(65-56(52)69-58)39-63-53(59)40-23-11-5-12-24-40/h5-37,49-52,56H,38-39H2,1-4H3/t49-,50-,51+,52-,56-,58?/m1/s1
InChIKeyYHMWXTDOLVFDPJ-BRHDENTJSA-N
XLogP9.41
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.14
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[2-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,5R,6R,7S,7aR)-7-benzoyloxy-2-[[2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methoxy]-5-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] benzoate
CID 102232515
[(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-prop-2-ynoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 11204436
[(3aS,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-pentoxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 101226598
[(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 10724796
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[2-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 59035724
[(2S,3S,4R,5R)-4-benzoyloxy-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 171122516
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate
CID 71814070
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 171121872
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[2-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate?
The IUPAC name of [(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[2-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate (CID 102443542) is [(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[2-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate.
What is the SMILES notation for [(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[2-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate?
The canonical SMILES for [(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[2-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate is COc1ccc(COC2(c3ccccc3)O[C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3O2)c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of [(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[2-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate?
The InChIKey is YHMWXTDOLVFDPJ-BRHDENTJSA-N. The full InChI is InChI=1S/C58H54O12Si/c1-57(2,3)71(46-31-19-9-20-32-46,47-33-21-10-22-34-47)70-48-37-45(62-4)36-35-43(48)38-64-58(44-29-17-8-18-30-44)68-52-51(67-55(61)42-27-15-7-16-28-42)50(66-54(60)41-25-13-6-14-26-41)49(65-56(52)69-58)39-63-53(59)40-23-11-5-12-24-40/h5-37,49-52,56H,38-39H2,1-4H3/t49-,50-,51+,52-,56-,58?/m1/s1.
What are the key properties of [(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[2-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate?
[(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[2-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate has a molecular weight of 971.14 g/mol, XLogP of 9.41, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[2-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate is sourced from PubChem (CID 102443542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).