methyl (2R,4R,5R,6E,8R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-4-formyl-2-(phenylmethoxymethyl)-3,4,5,8-tetrahydro-2H-oxocine-8-carboxylate

C32H46O6Si2 — CID 24873833

IUPACmethyl (2R,4R,5R,6E,8R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-4-formyl-2-(phenylmethoxymethyl)-3,4,5,8-tetrahydro-2H-oxocine-8-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](COCc2ccccc2)C[C@H](C=O)[C@H]([Si](C)(C)c2ccccc2)/C=C\1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H46O6Si2/c1-32(2,3)40(7,8)38-28-20-29(39(5,6)27-17-13-10-14-18-27)25(21-33)19-26(37-30(28)31(34)35-4)23-36-22-24-15-11-9-12-16-24/h9-18,20-21,25-26,29-30H,19,22-23H2,1-8H3/b28-20+/t25-,26-,29-,30-/m1/s1
InChIKeyWOWKUORVISJWNN-PPRSPUAGSA-N
MW582.89 g/mol
LogP6.24
Rot. Bonds10

About methyl (2R,4R,5R,6E,8R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-4-formyl-2-(phenylmethoxymethyl)-3,4,5,8-tetrahydro-2H-oxocine-8-carboxylate

methyl (2R,4R,5R,6E,8R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-4-formyl-2-(phenylmethoxymethyl)-3,4,5,8-tetrahydro-2H-oxocine-8-carboxylate (PubChem CID 24873833) has the molecular formula C32H46O6Si2 and a molecular weight of 582.89 g/mol. Its IUPAC name is methyl (2R,4R,5R,6E,8R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-4-formyl-2-(phenylmethoxymethyl)-3,4,5,8-tetrahydro-2H-oxocine-8-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R,6E,8R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-4-formyl-2-(phenylmethoxymethyl)-3,4,5,8-tetrahydro-2H-oxocine-8-carboxylate
PubChem CID24873833
Molecular FormulaC32H46O6Si2
Molecular Weight582.89 g/mol
Exact Mass582.28
IUPAC Namemethyl (2R,4R,5R,6E,8R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-4-formyl-2-(phenylmethoxymethyl)-3,4,5,8-tetrahydro-2H-oxocine-8-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](COCc2ccccc2)C[C@H](C=O)[C@H]([Si](C)(C)c2ccccc2)/C=C\1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H46O6Si2/c1-32(2,3)40(7,8)38-28-20-29(39(5,6)27-17-13-10-14-18-27)25(21-33)19-26(37-30(28)31(34)35-4)23-36-22-24-15-11-9-12-16-24/h9-18,20-21,25-26,29-30H,19,22-23H2,1-8H3/b28-20+/t25-,26-,29-,30-/m1/s1
InChIKeyWOWKUORVISJWNN-PPRSPUAGSA-N
XLogP6.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.89
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,4R,5R,6E,8R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-4-formyl-2-(phenylmethoxymethyl)-3,4,5,8-tetrahydro-2H-oxocine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R,6E,8R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-4-formyl-2-(phenylmethoxymethyl)-3,4,5,8-tetrahydro-2H-oxocine-8-carboxylate?
The IUPAC name of methyl (2R,4R,5R,6E,8R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-4-formyl-2-(phenylmethoxymethyl)-3,4,5,8-tetrahydro-2H-oxocine-8-carboxylate (CID 24873833) is methyl (2R,4R,5R,6E,8R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-4-formyl-2-(phenylmethoxymethyl)-3,4,5,8-tetrahydro-2H-oxocine-8-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R,6E,8R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-4-formyl-2-(phenylmethoxymethyl)-3,4,5,8-tetrahydro-2H-oxocine-8-carboxylate?
The canonical SMILES for methyl (2R,4R,5R,6E,8R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-4-formyl-2-(phenylmethoxymethyl)-3,4,5,8-tetrahydro-2H-oxocine-8-carboxylate is COC(=O)[C@@H]1O[C@@H](COCc2ccccc2)C[C@H](C=O)[C@H]([Si](C)(C)c2ccccc2)/C=C\1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2R,4R,5R,6E,8R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-4-formyl-2-(phenylmethoxymethyl)-3,4,5,8-tetrahydro-2H-oxocine-8-carboxylate?
The InChIKey is WOWKUORVISJWNN-PPRSPUAGSA-N. The full InChI is InChI=1S/C32H46O6Si2/c1-32(2,3)40(7,8)38-28-20-29(39(5,6)27-17-13-10-14-18-27)25(21-33)19-26(37-30(28)31(34)35-4)23-36-22-24-15-11-9-12-16-24/h9-18,20-21,25-26,29-30H,19,22-23H2,1-8H3/b28-20+/t25-,26-,29-,30-/m1/s1.
What are the key properties of methyl (2R,4R,5R,6E,8R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-4-formyl-2-(phenylmethoxymethyl)-3,4,5,8-tetrahydro-2H-oxocine-8-carboxylate?
methyl (2R,4R,5R,6E,8R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-4-formyl-2-(phenylmethoxymethyl)-3,4,5,8-tetrahydro-2H-oxocine-8-carboxylate has a molecular weight of 582.89 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R,6E,8R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-4-formyl-2-(phenylmethoxymethyl)-3,4,5,8-tetrahydro-2H-oxocine-8-carboxylate is sourced from PubChem (CID 24873833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).