trimethyl-[2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]silane

C42H52O5S2Si — CID 11297128

IUPACtrimethyl-[2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]silane
SMILESC[Si](C)(C)C1(C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)SCCCS1
InChIInChI=1S/C42H52O5S2Si/c1-50(2,3)42(48-25-16-26-49-42)27-37-39(44-29-34-19-10-5-11-20-34)41(46-31-36-23-14-7-15-24-36)40(45-30-35-21-12-6-13-22-35)38(47-37)32-43-28-33-17-8-4-9-18-33/h4-15,17-24,37-41H,16,25-32H2,1-3H3/t37-,38+,39-,40+,41+/m0/s1
InChIKeyUKOFBFPEMQUFCM-XWASVSOJSA-N
MW729.09 g/mol
LogP9.56
Rot. Bonds16

About trimethyl-[2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]silane

trimethyl-[2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]silane (PubChem CID 11297128) has the molecular formula C42H52O5S2Si and a molecular weight of 729.09 g/mol. Its IUPAC name is trimethyl-[2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]silane.

Molecular Properties

Compound Nametrimethyl-[2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]silane
PubChem CID11297128
Molecular FormulaC42H52O5S2Si
Molecular Weight729.09 g/mol
Exact Mass728.30
IUPAC Nametrimethyl-[2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]silane
SMILESC[Si](C)(C)C1(C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)SCCCS1
InChIInChI=1S/C42H52O5S2Si/c1-50(2,3)42(48-25-16-26-49-42)27-37-39(44-29-34-19-10-5-11-20-34)41(46-31-36-23-14-7-15-24-36)40(45-30-35-21-12-6-13-22-35)38(47-37)32-43-28-33-17-8-4-9-18-33/h4-15,17-24,37-41H,16,25-32H2,1-3H3/t37-,38+,39-,40+,41+/m0/s1
InChIKeyUKOFBFPEMQUFCM-XWASVSOJSA-N
XLogP9.56
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.09
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]silane?
The IUPAC name of trimethyl-[2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]silane (CID 11297128) is trimethyl-[2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]silane.
What is the SMILES notation for trimethyl-[2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]silane?
The canonical SMILES for trimethyl-[2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]silane is C[Si](C)(C)C1(C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)SCCCS1.
What is the InChIKey of trimethyl-[2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]silane?
The InChIKey is UKOFBFPEMQUFCM-XWASVSOJSA-N. The full InChI is InChI=1S/C42H52O5S2Si/c1-50(2,3)42(48-25-16-26-49-42)27-37-39(44-29-34-19-10-5-11-20-34)41(46-31-36-23-14-7-15-24-36)40(45-30-35-21-12-6-13-22-35)38(47-37)32-43-28-33-17-8-4-9-18-33/h4-15,17-24,37-41H,16,25-32H2,1-3H3/t37-,38+,39-,40+,41+/m0/s1.
What are the key properties of trimethyl-[2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]silane?
trimethyl-[2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]silane has a molecular weight of 729.09 g/mol, XLogP of 9.56, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]silane is sourced from PubChem (CID 11297128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).