dimethyl (2S,3R,4R,4aR,7S,7aS)-3,4-dibenzoyloxy-2-[(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-phenylhexyl]-4a-hydroxy-2-methoxy-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyran-7,7a-dicarboxylate

C55H60O14Si — CID 134956109

IUPACdimethyl (2S,3R,4R,4aR,7S,7aS)-3,4-dibenzoyloxy-2-[(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-phenylhexyl]-4a-hydroxy-2-methoxy-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyran-7,7a-dicarboxylate
SMILESCOC(=O)[C@H]1OC(=O)[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@](CCC[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C)Cc3ccccc3)(OC)O[C@@]12C(=O)OC
InChIInChI=1S/C55H60O14Si/c1-37(36-38-24-13-8-14-25-38)43(68-70(52(2,3)4,41-30-19-11-20-31-41)42-32-21-12-22-33-42)34-23-35-53(64-7)44(65-47(56)39-26-15-9-16-27-39)45(66-48(57)40-28-17-10-18-29-40)54(61)50(59)67-46(49(58)62-5)55(54,69-53)51(60)63-6/h8-22,24-33,37,43-46,61H,23,34-36H2,1-7H3/t37-,43-,44-,45-,46-,53+,54+,55-/m1/s1
InChIKeyYUGRAGNXVALCQW-WADCJONWSA-N
MW973.16 g/mol
LogP6.55
Rot. Bonds18

About dimethyl (2S,3R,4R,4aR,7S,7aS)-3,4-dibenzoyloxy-2-[(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-phenylhexyl]-4a-hydroxy-2-methoxy-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyran-7,7a-dicarboxylate

dimethyl (2S,3R,4R,4aR,7S,7aS)-3,4-dibenzoyloxy-2-[(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-phenylhexyl]-4a-hydroxy-2-methoxy-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyran-7,7a-dicarboxylate (PubChem CID 134956109) has the molecular formula C55H60O14Si and a molecular weight of 973.16 g/mol. Its IUPAC name is dimethyl (2S,3R,4R,4aR,7S,7aS)-3,4-dibenzoyloxy-2-[(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-phenylhexyl]-4a-hydroxy-2-methoxy-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyran-7,7a-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R,4R,4aR,7S,7aS)-3,4-dibenzoyloxy-2-[(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-phenylhexyl]-4a-hydroxy-2-methoxy-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyran-7,7a-dicarboxylate
PubChem CID134956109
Molecular FormulaC55H60O14Si
Molecular Weight973.16 g/mol
Exact Mass972.38
IUPAC Namedimethyl (2S,3R,4R,4aR,7S,7aS)-3,4-dibenzoyloxy-2-[(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-phenylhexyl]-4a-hydroxy-2-methoxy-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyran-7,7a-dicarboxylate
SMILESCOC(=O)[C@H]1OC(=O)[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@](CCC[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C)Cc3ccccc3)(OC)O[C@@]12C(=O)OC
InChIInChI=1S/C55H60O14Si/c1-37(36-38-24-13-8-14-25-38)43(68-70(52(2,3)4,41-30-19-11-20-31-41)42-32-21-12-22-33-42)34-23-35-53(64-7)44(65-47(56)39-26-15-9-16-27-39)45(66-48(57)40-28-17-10-18-29-40)54(61)50(59)67-46(49(58)62-5)55(54,69-53)51(60)63-6/h8-22,24-33,37,43-46,61H,23,34-36H2,1-7H3/t37-,43-,44-,45-,46-,53+,54+,55-/m1/s1
InChIKeyYUGRAGNXVALCQW-WADCJONWSA-N
XLogP6.55
TPSA179.42 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.16
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze dimethyl (2S,3R,4R,4aR,7S,7aS)-3,4-dibenzoyloxy-2-[(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-phenylhexyl]-4a-hydroxy-2-methoxy-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyran-7,7a-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R,4R,4aR,7S,7aS)-3,4-dibenzoyloxy-2-[(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-phenylhexyl]-4a-hydroxy-2-methoxy-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyran-7,7a-dicarboxylate?
The IUPAC name of dimethyl (2S,3R,4R,4aR,7S,7aS)-3,4-dibenzoyloxy-2-[(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-phenylhexyl]-4a-hydroxy-2-methoxy-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyran-7,7a-dicarboxylate (CID 134956109) is dimethyl (2S,3R,4R,4aR,7S,7aS)-3,4-dibenzoyloxy-2-[(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-phenylhexyl]-4a-hydroxy-2-methoxy-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyran-7,7a-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R,4R,4aR,7S,7aS)-3,4-dibenzoyloxy-2-[(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-phenylhexyl]-4a-hydroxy-2-methoxy-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyran-7,7a-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R,4R,4aR,7S,7aS)-3,4-dibenzoyloxy-2-[(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-phenylhexyl]-4a-hydroxy-2-methoxy-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyran-7,7a-dicarboxylate is COC(=O)[C@H]1OC(=O)[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@](CCC[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C)Cc3ccccc3)(OC)O[C@@]12C(=O)OC.
What is the InChIKey of dimethyl (2S,3R,4R,4aR,7S,7aS)-3,4-dibenzoyloxy-2-[(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-phenylhexyl]-4a-hydroxy-2-methoxy-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyran-7,7a-dicarboxylate?
The InChIKey is YUGRAGNXVALCQW-WADCJONWSA-N. The full InChI is InChI=1S/C55H60O14Si/c1-37(36-38-24-13-8-14-25-38)43(68-70(52(2,3)4,41-30-19-11-20-31-41)42-32-21-12-22-33-42)34-23-35-53(64-7)44(65-47(56)39-26-15-9-16-27-39)45(66-48(57)40-28-17-10-18-29-40)54(61)50(59)67-46(49(58)62-5)55(54,69-53)51(60)63-6/h8-22,24-33,37,43-46,61H,23,34-36H2,1-7H3/t37-,43-,44-,45-,46-,53+,54+,55-/m1/s1.
What are the key properties of dimethyl (2S,3R,4R,4aR,7S,7aS)-3,4-dibenzoyloxy-2-[(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-phenylhexyl]-4a-hydroxy-2-methoxy-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyran-7,7a-dicarboxylate?
dimethyl (2S,3R,4R,4aR,7S,7aS)-3,4-dibenzoyloxy-2-[(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-phenylhexyl]-4a-hydroxy-2-methoxy-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyran-7,7a-dicarboxylate has a molecular weight of 973.16 g/mol, XLogP of 6.55, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R,4R,4aR,7S,7aS)-3,4-dibenzoyloxy-2-[(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-phenylhexyl]-4a-hydroxy-2-methoxy-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyran-7,7a-dicarboxylate is sourced from PubChem (CID 134956109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).