(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde

C42H52O7Si — CID 134832051

IUPAC(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(C=O)OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C42H52O7Si/c1-41(2,3)50(4,5)48-32-42(31-43)40(47-29-36-24-16-9-17-25-36)39(46-28-35-22-14-8-15-23-35)38(45-27-34-20-12-7-13-21-34)37(49-42)30-44-26-33-18-10-6-11-19-33/h6-25,31,37-40H,26-30,32H2,1-5H3/t37?,38-,39?,40?,42-/m0/s1
InChIKeyJHAKYZIZLZRSPG-YYNFEAFDSA-N
MW696.96 g/mol
LogP8.32
Rot. Bonds17

About (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde

(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde (PubChem CID 134832051) has the molecular formula C42H52O7Si and a molecular weight of 696.96 g/mol. Its IUPAC name is (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
PubChem CID134832051
Molecular FormulaC42H52O7Si
Molecular Weight696.96 g/mol
Exact Mass696.35
IUPAC Name(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(C=O)OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C42H52O7Si/c1-41(2,3)50(4,5)48-32-42(31-43)40(47-29-36-24-16-9-17-25-36)39(46-28-35-22-14-8-15-23-35)38(45-27-34-20-12-7-13-21-34)37(49-42)30-44-26-33-18-10-6-11-19-33/h6-25,31,37-40H,26-30,32H2,1-5H3/t37?,38-,39?,40?,42-/m0/s1
InChIKeyJHAKYZIZLZRSPG-YYNFEAFDSA-N
XLogP8.32
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.96
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
(2S,4S,5R,6R)-2-benzyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440834
(3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one
CID 135009459
3,4,5-Tribenzyloxy-6-(benzyloxymethyl)tetrahydropyran-2-one
CID 4585508
2,3,4,6-tetra-O-benzyl-D-glucose
CID 10940501
2,3,4,6-Tetra-O-benzyl-D-galactono-1,5-lactone
CID 11060569
(2R,3R,4S)-2,3,4,6-tetrakis(benzyloxy)-5-oxohexanal
CID 11103493
(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11103625
(3S,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2H-pyran-2-one
CID 11478229
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226
methyl 2-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 13845551
(2S,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131716

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde?
The IUPAC name of (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde (CID 134832051) is (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde.
What is the SMILES notation for (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde?
The canonical SMILES for (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde is CC(C)(C)[Si](C)(C)OC[C@]1(C=O)OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde?
The InChIKey is JHAKYZIZLZRSPG-YYNFEAFDSA-N. The full InChI is InChI=1S/C42H52O7Si/c1-41(2,3)50(4,5)48-32-42(31-43)40(47-29-36-24-16-9-17-25-36)39(46-28-35-22-14-8-15-23-35)38(45-27-34-20-12-7-13-21-34)37(49-42)30-44-26-33-18-10-6-11-19-33/h6-25,31,37-40H,26-30,32H2,1-5H3/t37?,38-,39?,40?,42-/m0/s1.
What are the key properties of (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde?
(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde has a molecular weight of 696.96 g/mol, XLogP of 8.32, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde is sourced from PubChem (CID 134832051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).