tert-butyl-[(2R,3S,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentoxy]-dimethylsilane

C42H54O5S2Si — CID 102308416

IUPACtert-butyl-[(2R,3S,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C1SCCS1
InChIInChI=1S/C42H54O5S2Si/c1-42(2,3)50(4,5)47-32-37(43-28-33-18-10-6-11-19-33)38(44-29-34-20-12-7-13-21-34)39(45-30-35-22-14-8-15-23-35)40(41-48-26-27-49-41)46-31-36-24-16-9-17-25-36/h6-25,37-41H,26-32H2,1-5H3/t37-,38+,39+,40-/m1/s1
InChIKeyQMERNXVCTFZHFU-ROZBJHDGSA-N
MW731.11 g/mol
LogP10.16
Rot. Bonds19

About tert-butyl-[(2R,3S,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentoxy]-dimethylsilane

tert-butyl-[(2R,3S,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentoxy]-dimethylsilane (PubChem CID 102308416) has the molecular formula C42H54O5S2Si and a molecular weight of 731.11 g/mol. Its IUPAC name is tert-butyl-[(2R,3S,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,3S,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentoxy]-dimethylsilane
PubChem CID102308416
Molecular FormulaC42H54O5S2Si
Molecular Weight731.11 g/mol
Exact Mass730.32
IUPAC Nametert-butyl-[(2R,3S,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C1SCCS1
InChIInChI=1S/C42H54O5S2Si/c1-42(2,3)50(4,5)47-32-37(43-28-33-18-10-6-11-19-33)38(44-29-34-20-12-7-13-21-34)39(45-30-35-22-14-8-15-23-35)40(41-48-26-27-49-41)46-31-36-24-16-9-17-25-36/h6-25,37-41H,26-32H2,1-5H3/t37-,38+,39+,40-/m1/s1
InChIKeyQMERNXVCTFZHFU-ROZBJHDGSA-N
XLogP10.16
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.11
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(methoxymethoxy)-3-methylcyclopropyl]-2,3-bis(phenylmethoxy)butan-1-ol
CID 10437043
(2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol
CID 10546896
(2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal
CID 71658825
(2S,3S,4R,5S)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal
CID 71659574
(2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal
CID 71659850
(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal
CID 11180121
(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
CID 24749437
(R)-N-[(3R,4R,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-5,6-bis(phenylmethoxy)-1-trimethylsilylhept-1-yn-4-yl]-2-methylpropane-2-sulfinamide
CID 56935062
(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-ol
CID 101470111
(2R,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris[(4-methoxyphenyl)methoxy]pentan-2-amine
CID 11828294
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
tert-butyl-[(2S)-2-(1,3-dithian-2-yl)propoxy]-dimethylsilane
CID 11185456

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3S,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(2R,3S,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentoxy]-dimethylsilane (CID 102308416) is tert-butyl-[(2R,3S,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R,3S,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R,3S,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C1SCCS1.
What is the InChIKey of tert-butyl-[(2R,3S,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentoxy]-dimethylsilane?
The InChIKey is QMERNXVCTFZHFU-ROZBJHDGSA-N. The full InChI is InChI=1S/C42H54O5S2Si/c1-42(2,3)50(4,5)47-32-37(43-28-33-18-10-6-11-19-33)38(44-29-34-20-12-7-13-21-34)39(45-30-35-22-14-8-15-23-35)40(41-48-26-27-49-41)46-31-36-24-16-9-17-25-36/h6-25,37-41H,26-32H2,1-5H3/t37-,38+,39+,40-/m1/s1.
What are the key properties of tert-butyl-[(2R,3S,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentoxy]-dimethylsilane?
tert-butyl-[(2R,3S,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentoxy]-dimethylsilane has a molecular weight of 731.11 g/mol, XLogP of 10.16, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3S,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentoxy]-dimethylsilane is sourced from PubChem (CID 102308416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).