tert-butyl-[2-[(2R,3R,6S)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane

C32H46O2S2Si — CID 25258406

IUPACtert-butyl-[2-[(2R,3R,6S)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane
SMILESC/C=C/C1(C[C@@H]2CC[C@@H](C)[C@@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)SCCCS1
InChIInChI=1S/C32H46O2S2Si/c1-6-21-32(35-23-13-24-36-32)25-27-19-18-26(2)30(34-27)20-22-33-37(31(3,4)5,28-14-9-7-10-15-28)29-16-11-8-12-17-29/h6-12,14-17,21,26-27,30H,13,18-20,22-25H2,1-5H3/b21-6+/t26-,27+,30-/m1/s1
InChIKeyHNUIZIWSVZBQBA-FUPDTFGJSA-N
MW554.94 g/mol
LogP7.67
Rot. Bonds9

About tert-butyl-[2-[(2R,3R,6S)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane

tert-butyl-[2-[(2R,3R,6S)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane (PubChem CID 25258406) has the molecular formula C32H46O2S2Si and a molecular weight of 554.94 g/mol. Its IUPAC name is tert-butyl-[2-[(2R,3R,6S)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[(2R,3R,6S)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane
PubChem CID25258406
Molecular FormulaC32H46O2S2Si
Molecular Weight554.94 g/mol
Exact Mass554.27
IUPAC Nametert-butyl-[2-[(2R,3R,6S)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane
SMILESC/C=C/C1(C[C@@H]2CC[C@@H](C)[C@@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)SCCCS1
InChIInChI=1S/C32H46O2S2Si/c1-6-21-32(35-23-13-24-36-32)25-27-19-18-26(2)30(34-27)20-22-33-37(31(3,4)5,28-14-9-7-10-15-28)29-16-11-8-12-17-29/h6-12,14-17,21,26-27,30H,13,18-20,22-25H2,1-5H3/b21-6+/t26-,27+,30-/m1/s1
InChIKeyHNUIZIWSVZBQBA-FUPDTFGJSA-N
XLogP7.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.94
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[2-[(2R,3S,6S)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane
CID 25258627
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
(2S,3S,4aR,8aR)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol
CID 10646782
ethyl (E)-3-[(4R,5S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-enoate
CID 102376061
tert-butyl-[[(4R,5S,6R)-6-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane
CID 11421408
tert-butyl-[[(2S)-oxolan-2-yl]methoxy]-diphenylsilane
CID 56616386
2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate
CID 11166757
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035
(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-amine
CID 142544481
tert-butyl-[2-[(4S,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 10949899
(S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol
CID 134970302
[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methanol
CID 10981523

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(2R,3R,6S)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[2-[(2R,3R,6S)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane (CID 25258406) is tert-butyl-[2-[(2R,3R,6S)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[2-[(2R,3R,6S)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[2-[(2R,3R,6S)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane is C/C=C/C1(C[C@@H]2CC[C@@H](C)[C@@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)SCCCS1.
What is the InChIKey of tert-butyl-[2-[(2R,3R,6S)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane?
The InChIKey is HNUIZIWSVZBQBA-FUPDTFGJSA-N. The full InChI is InChI=1S/C32H46O2S2Si/c1-6-21-32(35-23-13-24-36-32)25-27-19-18-26(2)30(34-27)20-22-33-37(31(3,4)5,28-14-9-7-10-15-28)29-16-11-8-12-17-29/h6-12,14-17,21,26-27,30H,13,18-20,22-25H2,1-5H3/b21-6+/t26-,27+,30-/m1/s1.
What are the key properties of tert-butyl-[2-[(2R,3R,6S)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane?
tert-butyl-[2-[(2R,3R,6S)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane has a molecular weight of 554.94 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(2R,3R,6S)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane is sourced from PubChem (CID 25258406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).