dimethyl (1S,2R,3S,4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

C26H50O8Si2 — CID 10907720

IUPACdimethyl (1S,2R,3S,4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2O[C@](CO[Si](C(C)C)(C(C)C)C(C)C)([C@@H]1C(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O
InChIInChI=1S/C26H50O8Si2/c1-15(2)36(16(3)4,17(5)6)32-14-26-19(24(29)31-11)18(23(28)30-10)21(33-26)20(27)22(26)34-35(12,13)25(7,8)9/h15-22,27H,14H2,1-13H3/t18-,19-,20-,21-,22-,26+/m0/s1
InChIKeyIRVOLKVPJBCZFU-JOJUEZHYSA-N
MW546.85 g/mol
LogP4.66
Rot. Bonds10

About dimethyl (1S,2R,3S,4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

dimethyl (1S,2R,3S,4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 10907720) has the molecular formula C26H50O8Si2 and a molecular weight of 546.85 g/mol. Its IUPAC name is dimethyl (1S,2R,3S,4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3S,4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID10907720
Molecular FormulaC26H50O8Si2
Molecular Weight546.85 g/mol
Exact Mass546.30
IUPAC Namedimethyl (1S,2R,3S,4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2O[C@](CO[Si](C(C)C)(C(C)C)C(C)C)([C@@H]1C(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O
InChIInChI=1S/C26H50O8Si2/c1-15(2)36(16(3)4,17(5)6)32-14-26-19(24(29)31-11)18(23(28)30-10)21(33-26)20(27)22(26)34-35(12,13)25(7,8)9/h15-22,27H,14H2,1-13H3/t18-,19-,20-,21-,22-,26+/m0/s1
InChIKeyIRVOLKVPJBCZFU-JOJUEZHYSA-N
XLogP4.66
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.85
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2R,3S,4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3S,4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3S,4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 10907720) is dimethyl (1S,2R,3S,4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3S,4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3S,4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H]2O[C@](CO[Si](C(C)C)(C(C)C)C(C)C)([C@@H]1C(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O.
What is the InChIKey of dimethyl (1S,2R,3S,4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is IRVOLKVPJBCZFU-JOJUEZHYSA-N. The full InChI is InChI=1S/C26H50O8Si2/c1-15(2)36(16(3)4,17(5)6)32-14-26-19(24(29)31-11)18(23(28)30-10)21(33-26)20(27)22(26)34-35(12,13)25(7,8)9/h15-22,27H,14H2,1-13H3/t18-,19-,20-,21-,22-,26+/m0/s1.
What are the key properties of dimethyl (1S,2R,3S,4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
dimethyl (1S,2R,3S,4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 546.85 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3S,4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 10907720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).