O-[[(1R,2R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl] methylsulfanylmethanethioate

C26H32O3S2Si — CID 11237076

IUPACO-[[(1R,2R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OC[C@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C26H32O3S2Si/c1-26(2,3)32(19-11-7-5-8-12-19,20-13-9-6-10-14-20)28-18-22-21(17-27-25(30)31-4)23-15-16-24(22)29-23/h5-16,21-24H,17-18H2,1-4H3/t21-,22+,23+,24-/m0/s1
InChIKeyNTBCXEGPFJISGC-KEZOAJOQSA-N
MW484.76 g/mol
LogP4.80
Rot. Bonds7

About O-[[(1R,2R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl] methylsulfanylmethanethioate

O-[[(1R,2R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl] methylsulfanylmethanethioate (PubChem CID 11237076) has the molecular formula C26H32O3S2Si and a molecular weight of 484.76 g/mol. Its IUPAC name is O-[[(1R,2R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[[(1R,2R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl] methylsulfanylmethanethioate
PubChem CID11237076
Molecular FormulaC26H32O3S2Si
Molecular Weight484.76 g/mol
Exact Mass484.16
IUPAC NameO-[[(1R,2R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OC[C@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C26H32O3S2Si/c1-26(2,3)32(19-11-7-5-8-12-19,20-13-9-6-10-14-20)28-18-22-21(17-27-25(30)31-4)23-15-16-24(22)29-23/h5-16,21-24H,17-18H2,1-4H3/t21-,22+,23+,24-/m0/s1
InChIKeyNTBCXEGPFJISGC-KEZOAJOQSA-N
XLogP4.80
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.76
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-[[(1R,2R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl] methylsulfanylmethanethioate with MolForge

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Related Compounds

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(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3,4-diol
CID 99774565
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CID 10981523
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-chloropropan-2-ol
CID 124630717
(1R,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
CID 10571070
(1S,2R,4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
CID 101017191
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 3319542
(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 11059112
(2S,3R,4R,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 124925214
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Frequently Asked Questions

What is the IUPAC name of O-[[(1R,2R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl] methylsulfanylmethanethioate?
The IUPAC name of O-[[(1R,2R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl] methylsulfanylmethanethioate (CID 11237076) is O-[[(1R,2R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[[(1R,2R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[[(1R,2R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl] methylsulfanylmethanethioate is CSC(=S)OC[C@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of O-[[(1R,2R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl] methylsulfanylmethanethioate?
The InChIKey is NTBCXEGPFJISGC-KEZOAJOQSA-N. The full InChI is InChI=1S/C26H32O3S2Si/c1-26(2,3)32(19-11-7-5-8-12-19,20-13-9-6-10-14-20)28-18-22-21(17-27-25(30)31-4)23-15-16-24(22)29-23/h5-16,21-24H,17-18H2,1-4H3/t21-,22+,23+,24-/m0/s1.
What are the key properties of O-[[(1R,2R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl] methylsulfanylmethanethioate?
O-[[(1R,2R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl] methylsulfanylmethanethioate has a molecular weight of 484.76 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(1R,2R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl] methylsulfanylmethanethioate is sourced from PubChem (CID 11237076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).