methyl 2-trimethylsilyloxy-2-[(3S,4R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate

C40H47O8Si+ — CID 140555029

IUPACmethyl 2-trimethylsilyloxy-2-[(3S,4R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate
SMILESCOC(=O)C(O[Si](C)(C)C)[C+]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C40H47O8Si/c1-42-40(41)39(48-49(2,3)4)38-37(46-28-33-23-15-8-16-24-33)36(45-27-32-21-13-7-14-22-32)35(44-26-31-19-11-6-12-20-31)34(47-38)29-43-25-30-17-9-5-10-18-30/h5-24,34-37,39H,25-29H2,1-4H3/q+1/t34?,35-,36-,37?,39?/m0/s1
InChIKeyCVAVVNMUCWJLDG-RBZREUOMSA-N
MW683.89 g/mol
LogP7.28
Rot. Bonds17

About methyl 2-trimethylsilyloxy-2-[(3S,4R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate

methyl 2-trimethylsilyloxy-2-[(3S,4R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate (PubChem CID 140555029) has the molecular formula C40H47O8Si+ and a molecular weight of 683.89 g/mol. Its IUPAC name is methyl 2-trimethylsilyloxy-2-[(3S,4R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-trimethylsilyloxy-2-[(3S,4R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate
PubChem CID140555029
Molecular FormulaC40H47O8Si+
Molecular Weight683.89 g/mol
Exact Mass683.30
IUPAC Namemethyl 2-trimethylsilyloxy-2-[(3S,4R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate
SMILESCOC(=O)C(O[Si](C)(C)C)[C+]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C40H47O8Si/c1-42-40(41)39(48-49(2,3)4)38-37(46-28-33-23-15-8-16-24-33)36(45-27-32-21-13-7-14-22-32)35(44-26-31-19-11-6-12-20-31)34(47-38)29-43-25-30-17-9-5-10-18-30/h5-24,34-37,39H,25-29H2,1-4H3/q+1/t34?,35-,36-,37?,39?/m0/s1
InChIKeyCVAVVNMUCWJLDG-RBZREUOMSA-N
XLogP7.28
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.89
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-trimethylsilyloxy-2-[(3S,4R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-trimethylsilyloxy-2-[(3S,4R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate?
The IUPAC name of methyl 2-trimethylsilyloxy-2-[(3S,4R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate (CID 140555029) is methyl 2-trimethylsilyloxy-2-[(3S,4R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate.
What is the SMILES notation for methyl 2-trimethylsilyloxy-2-[(3S,4R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate?
The canonical SMILES for methyl 2-trimethylsilyloxy-2-[(3S,4R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate is COC(=O)C(O[Si](C)(C)C)[C+]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of methyl 2-trimethylsilyloxy-2-[(3S,4R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate?
The InChIKey is CVAVVNMUCWJLDG-RBZREUOMSA-N. The full InChI is InChI=1S/C40H47O8Si/c1-42-40(41)39(48-49(2,3)4)38-37(46-28-33-23-15-8-16-24-33)36(45-27-32-21-13-7-14-22-32)35(44-26-31-19-11-6-12-20-31)34(47-38)29-43-25-30-17-9-5-10-18-30/h5-24,34-37,39H,25-29H2,1-4H3/q+1/t34?,35-,36-,37?,39?/m0/s1.
What are the key properties of methyl 2-trimethylsilyloxy-2-[(3S,4R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate?
methyl 2-trimethylsilyloxy-2-[(3S,4R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate has a molecular weight of 683.89 g/mol, XLogP of 7.28, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-trimethylsilyloxy-2-[(3S,4R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate is sourced from PubChem (CID 140555029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).