[(2R,3S,3aR,5S,6R,7R,7aR)-5,6-diacetyloxy-3,7-bis[[tert-butyl(diphenyl)silyl]oxy]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]methyl 2,2-dimethylpropanoate

C49H62O10Si2 — CID 139089533

IUPAC[(2R,3S,3aR,5S,6R,7R,7aR)-5,6-diacetyloxy-3,7-bis[[tert-butyl(diphenyl)silyl]oxy]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)O[C@@H]1O[C@@H]2[C@@H](O[C@H](COC(=O)C(C)(C)C)[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C49H62O10Si2/c1-33(50)54-44-43(59-61(49(9,10)11,37-28-20-14-21-29-37)38-30-22-15-23-31-38)42-41(57-45(44)55-34(2)51)40(39(56-42)32-53-46(52)47(3,4)5)58-60(48(6,7)8,35-24-16-12-17-25-35)36-26-18-13-19-27-36/h12-31,39-45H,32H2,1-11H3/t39-,40+,41+,42-,43-,44-,45-/m1/s1
InChIKeyLOFJKNPCJBBKNO-XXAMVCTJSA-N
MW867.20 g/mol
LogP6.45
Rot. Bonds12

About [(2R,3S,3aR,5S,6R,7R,7aR)-5,6-diacetyloxy-3,7-bis[[tert-butyl(diphenyl)silyl]oxy]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,3aR,5S,6R,7R,7aR)-5,6-diacetyloxy-3,7-bis[[tert-butyl(diphenyl)silyl]oxy]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 139089533) has the molecular formula C49H62O10Si2 and a molecular weight of 867.20 g/mol. Its IUPAC name is [(2R,3S,3aR,5S,6R,7R,7aR)-5,6-diacetyloxy-3,7-bis[[tert-butyl(diphenyl)silyl]oxy]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,3aR,5S,6R,7R,7aR)-5,6-diacetyloxy-3,7-bis[[tert-butyl(diphenyl)silyl]oxy]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID139089533
Molecular FormulaC49H62O10Si2
Molecular Weight867.20 g/mol
Exact Mass866.39
IUPAC Name[(2R,3S,3aR,5S,6R,7R,7aR)-5,6-diacetyloxy-3,7-bis[[tert-butyl(diphenyl)silyl]oxy]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)O[C@@H]1O[C@@H]2[C@@H](O[C@H](COC(=O)C(C)(C)C)[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C49H62O10Si2/c1-33(50)54-44-43(59-61(49(9,10)11,37-28-20-14-21-29-37)38-30-22-15-23-31-38)42-41(57-45(44)55-34(2)51)40(39(56-42)32-53-46(52)47(3,4)5)58-60(48(6,7)8,35-24-16-12-17-25-35)36-26-18-13-19-27-36/h12-31,39-45H,32H2,1-11H3/t39-,40+,41+,42-,43-,44-,45-/m1/s1
InChIKeyLOFJKNPCJBBKNO-XXAMVCTJSA-N
XLogP6.45
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.20
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,3aR,5S,6R,7R,7aR)-5,6-diacetyloxy-3,7-bis[[tert-butyl(diphenyl)silyl]oxy]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,3aR,5S,6R,7R,7aR)-5,6-diacetyloxy-3,7-bis[[tert-butyl(diphenyl)silyl]oxy]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,3aR,5S,6R,7R,7aR)-5,6-diacetyloxy-3,7-bis[[tert-butyl(diphenyl)silyl]oxy]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]methyl 2,2-dimethylpropanoate (CID 139089533) is [(2R,3S,3aR,5S,6R,7R,7aR)-5,6-diacetyloxy-3,7-bis[[tert-butyl(diphenyl)silyl]oxy]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,3aR,5S,6R,7R,7aR)-5,6-diacetyloxy-3,7-bis[[tert-butyl(diphenyl)silyl]oxy]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,3aR,5S,6R,7R,7aR)-5,6-diacetyloxy-3,7-bis[[tert-butyl(diphenyl)silyl]oxy]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]methyl 2,2-dimethylpropanoate is CC(=O)O[C@@H]1O[C@@H]2[C@@H](O[C@H](COC(=O)C(C)(C)C)[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,3aR,5S,6R,7R,7aR)-5,6-diacetyloxy-3,7-bis[[tert-butyl(diphenyl)silyl]oxy]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is LOFJKNPCJBBKNO-XXAMVCTJSA-N. The full InChI is InChI=1S/C49H62O10Si2/c1-33(50)54-44-43(59-61(49(9,10)11,37-28-20-14-21-29-37)38-30-22-15-23-31-38)42-41(57-45(44)55-34(2)51)40(39(56-42)32-53-46(52)47(3,4)5)58-60(48(6,7)8,35-24-16-12-17-25-35)36-26-18-13-19-27-36/h12-31,39-45H,32H2,1-11H3/t39-,40+,41+,42-,43-,44-,45-/m1/s1.
What are the key properties of [(2R,3S,3aR,5S,6R,7R,7aR)-5,6-diacetyloxy-3,7-bis[[tert-butyl(diphenyl)silyl]oxy]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,3aR,5S,6R,7R,7aR)-5,6-diacetyloxy-3,7-bis[[tert-butyl(diphenyl)silyl]oxy]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 867.20 g/mol, XLogP of 6.45, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aR,5S,6R,7R,7aR)-5,6-diacetyloxy-3,7-bis[[tert-butyl(diphenyl)silyl]oxy]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 139089533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).