(2S,3S,4aS,5S,6S,7S,8aS)-5-[tert-butyl(diphenyl)silyl]oxy-2,3-diphenyl-7-phenylselanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ol

C42H44O4SeSi — CID 102217004

IUPAC(2S,3S,4aS,5S,6S,7S,8aS)-5-[tert-butyl(diphenyl)silyl]oxy-2,3-diphenyl-7-phenylselanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ol
SMILESCC(C)(C)[Si](O[C@H]1[C@H](O)[C@@H]([Se]c2ccccc2)C[C@@H]2O[C@@H](c3ccccc3)[C@H](c3ccccc3)O[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H44O4SeSi/c1-42(2,3)48(33-25-15-7-16-26-33,34-27-17-8-18-28-34)46-41-37(43)36(47-32-23-13-6-14-24-32)29-35-40(41)45-39(31-21-11-5-12-22-31)38(44-35)30-19-9-4-10-20-30/h4-28,35-41,43H,29H2,1-3H3/t35-,36-,37+,38-,39-,40-,41-/m0/s1
InChIKeyMYBUXRBJUGHTJC-MHNGZOTISA-N
MW719.86 g/mol
LogP6.78
Rot. Bonds8

About (2S,3S,4aS,5S,6S,7S,8aS)-5-[tert-butyl(diphenyl)silyl]oxy-2,3-diphenyl-7-phenylselanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ol

(2S,3S,4aS,5S,6S,7S,8aS)-5-[tert-butyl(diphenyl)silyl]oxy-2,3-diphenyl-7-phenylselanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ol (PubChem CID 102217004) has the molecular formula C42H44O4SeSi and a molecular weight of 719.86 g/mol. Its IUPAC name is (2S,3S,4aS,5S,6S,7S,8aS)-5-[tert-butyl(diphenyl)silyl]oxy-2,3-diphenyl-7-phenylselanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ol.

Molecular Properties

Compound Name(2S,3S,4aS,5S,6S,7S,8aS)-5-[tert-butyl(diphenyl)silyl]oxy-2,3-diphenyl-7-phenylselanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ol
PubChem CID102217004
Molecular FormulaC42H44O4SeSi
Molecular Weight719.86 g/mol
Exact Mass720.22
IUPAC Name(2S,3S,4aS,5S,6S,7S,8aS)-5-[tert-butyl(diphenyl)silyl]oxy-2,3-diphenyl-7-phenylselanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ol
SMILESCC(C)(C)[Si](O[C@H]1[C@H](O)[C@@H]([Se]c2ccccc2)C[C@@H]2O[C@@H](c3ccccc3)[C@H](c3ccccc3)O[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H44O4SeSi/c1-42(2,3)48(33-25-15-7-16-26-33,34-27-17-8-18-28-34)46-41-37(43)36(47-32-23-13-6-14-24-32)29-35-40(41)45-39(31-21-11-5-12-22-31)38(44-35)30-19-9-4-10-20-30/h4-28,35-41,43H,29H2,1-3H3/t35-,36-,37+,38-,39-,40-,41-/m0/s1
InChIKeyMYBUXRBJUGHTJC-MHNGZOTISA-N
XLogP6.78
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.86
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S,4aS,5S,6S,7S,8aS)-5-[tert-butyl(diphenyl)silyl]oxy-2,3-diphenyl-7-phenylselanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ol with MolForge

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Related Compounds

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CID 10896506
(2S,3R,4S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-methyloxan-4-ol
CID 177394561
[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl] acetate
CID 10792833
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
(3S,4S,5S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
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(1R,4R)-4-[tert-butyl(diphenyl)silyl]oxycyclopent-2-en-1-ol
CID 11739262
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CID 171125346
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
tert-butyl-(3-oxabicyclo[3.2.1]octan-8-yloxy)-diphenylsilane
CID 171553746
2-[(2R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)oxan-2-yl]propan-2-ol
CID 11977280
tert-butyl-[[(1R,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]oxy]-diphenylsilane
CID 11462313

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aS,5S,6S,7S,8aS)-5-[tert-butyl(diphenyl)silyl]oxy-2,3-diphenyl-7-phenylselanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ol?
The IUPAC name of (2S,3S,4aS,5S,6S,7S,8aS)-5-[tert-butyl(diphenyl)silyl]oxy-2,3-diphenyl-7-phenylselanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ol (CID 102217004) is (2S,3S,4aS,5S,6S,7S,8aS)-5-[tert-butyl(diphenyl)silyl]oxy-2,3-diphenyl-7-phenylselanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ol.
What is the SMILES notation for (2S,3S,4aS,5S,6S,7S,8aS)-5-[tert-butyl(diphenyl)silyl]oxy-2,3-diphenyl-7-phenylselanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ol?
The canonical SMILES for (2S,3S,4aS,5S,6S,7S,8aS)-5-[tert-butyl(diphenyl)silyl]oxy-2,3-diphenyl-7-phenylselanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ol is CC(C)(C)[Si](O[C@H]1[C@H](O)[C@@H]([Se]c2ccccc2)C[C@@H]2O[C@@H](c3ccccc3)[C@H](c3ccccc3)O[C@H]12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3S,4aS,5S,6S,7S,8aS)-5-[tert-butyl(diphenyl)silyl]oxy-2,3-diphenyl-7-phenylselanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ol?
The InChIKey is MYBUXRBJUGHTJC-MHNGZOTISA-N. The full InChI is InChI=1S/C42H44O4SeSi/c1-42(2,3)48(33-25-15-7-16-26-33,34-27-17-8-18-28-34)46-41-37(43)36(47-32-23-13-6-14-24-32)29-35-40(41)45-39(31-21-11-5-12-22-31)38(44-35)30-19-9-4-10-20-30/h4-28,35-41,43H,29H2,1-3H3/t35-,36-,37+,38-,39-,40-,41-/m0/s1.
What are the key properties of (2S,3S,4aS,5S,6S,7S,8aS)-5-[tert-butyl(diphenyl)silyl]oxy-2,3-diphenyl-7-phenylselanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ol?
(2S,3S,4aS,5S,6S,7S,8aS)-5-[tert-butyl(diphenyl)silyl]oxy-2,3-diphenyl-7-phenylselanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ol has a molecular weight of 719.86 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aS,5S,6S,7S,8aS)-5-[tert-butyl(diphenyl)silyl]oxy-2,3-diphenyl-7-phenylselanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ol is sourced from PubChem (CID 102217004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).