[2-[(2S,3S,4aR,8aR)-3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenoxy]-tert-butyl-dimethylsilane

C32H52N2O2Si2 — CID 101225453

IUPAC[2-[(2S,3S,4aR,8aR)-3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1ccccc1[C@@H]1N[C@@H]2CCCC[C@H]2N[C@H]1c1ccccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H52N2O2Si2/c1-31(2,3)37(7,8)35-27-21-15-11-17-23(27)29-30(34-26-20-14-13-19-25(26)33-29)24-18-12-16-22-28(24)36-38(9,10)32(4,5)6/h11-12,15-18,21-22,25-26,29-30,33-34H,13-14,19-20H2,1-10H3/t25-,26-,29+,30+/m1/s1
InChIKeyGFBKUPLQILBPMO-HHGOQMMWSA-N
MW552.95 g/mol
LogP8.74
Rot. Bonds6

About [2-[(2S,3S,4aR,8aR)-3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenoxy]-tert-butyl-dimethylsilane

[2-[(2S,3S,4aR,8aR)-3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenoxy]-tert-butyl-dimethylsilane (PubChem CID 101225453) has the molecular formula C32H52N2O2Si2 and a molecular weight of 552.95 g/mol. Its IUPAC name is [2-[(2S,3S,4aR,8aR)-3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[2-[(2S,3S,4aR,8aR)-3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenoxy]-tert-butyl-dimethylsilane
PubChem CID101225453
Molecular FormulaC32H52N2O2Si2
Molecular Weight552.95 g/mol
Exact Mass552.36
IUPAC Name[2-[(2S,3S,4aR,8aR)-3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1ccccc1[C@@H]1N[C@@H]2CCCC[C@H]2N[C@H]1c1ccccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H52N2O2Si2/c1-31(2,3)37(7,8)35-27-21-15-11-17-23(27)29-30(34-26-20-14-13-19-25(26)33-29)24-18-12-16-22-28(24)36-38(9,10)32(4,5)6/h11-12,15-18,21-22,25-26,29-30,33-34H,13-14,19-20H2,1-10H3/t25-,26-,29+,30+/m1/s1
InChIKeyGFBKUPLQILBPMO-HHGOQMMWSA-N
XLogP8.74
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.95
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [2-[(2S,3S,4aR,8aR)-3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [2-[(2S,3S,4aR,8aR)-3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenoxy]-tert-butyl-dimethylsilane (CID 101225453) is [2-[(2S,3S,4aR,8aR)-3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [2-[(2S,3S,4aR,8aR)-3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [2-[(2S,3S,4aR,8aR)-3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenoxy]-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)Oc1ccccc1[C@@H]1N[C@@H]2CCCC[C@H]2N[C@H]1c1ccccc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [2-[(2S,3S,4aR,8aR)-3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenoxy]-tert-butyl-dimethylsilane?
The InChIKey is GFBKUPLQILBPMO-HHGOQMMWSA-N. The full InChI is InChI=1S/C32H52N2O2Si2/c1-31(2,3)37(7,8)35-27-21-15-11-17-23(27)29-30(34-26-20-14-13-19-25(26)33-29)24-18-12-16-22-28(24)36-38(9,10)32(4,5)6/h11-12,15-18,21-22,25-26,29-30,33-34H,13-14,19-20H2,1-10H3/t25-,26-,29+,30+/m1/s1.
What are the key properties of [2-[(2S,3S,4aR,8aR)-3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenoxy]-tert-butyl-dimethylsilane?
[2-[(2S,3S,4aR,8aR)-3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenoxy]-tert-butyl-dimethylsilane has a molecular weight of 552.95 g/mol, XLogP of 8.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,3S,4aR,8aR)-3-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 101225453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).