6-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole-4,5-diol

C13H25NO4Si — CID 67793468

IUPAC6-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole-4,5-diol
SMILESCC(C)(C)[Si](C)(C)OC1CC2=NOCC2C(O)C1O
InChIInChI=1S/C13H25NO4Si/c1-13(2,3)19(4,5)18-10-6-9-8(7-17-14-9)11(15)12(10)16/h8,10-12,15-16H,6-7H2,1-5H3
InChIKeyMFJMCPATKWUDJS-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.50
Rot. Bonds2

About 6-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole-4,5-diol

6-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole-4,5-diol (PubChem CID 67793468) has the molecular formula C13H25NO4Si and a molecular weight of 287.43 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole-4,5-diol.

Molecular Properties

Compound Name6-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole-4,5-diol
PubChem CID67793468
Molecular FormulaC13H25NO4Si
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name6-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole-4,5-diol
SMILESCC(C)(C)[Si](C)(C)OC1CC2=NOCC2C(O)C1O
InChIInChI=1S/C13H25NO4Si/c1-13(2,3)19(4,5)18-10-6-9-8(7-17-14-9)11(15)12(10)16/h8,10-12,15-16H,6-7H2,1-5H3
InChIKeyMFJMCPATKWUDJS-UHFFFAOYSA-N
XLogP1.50
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole-4,5-diol with MolForge

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Related Compounds

[(3aS,4S,5R)-4-methoxy-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-5-yl]oxy-tert-butyl-dimethylsilane
CID 10858597
[(3aR,4S,5R)-4-methoxy-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-5-yl]oxy-tert-butyl-dimethylsilane
CID 11076548
3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexan-1-one;3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexan-1-one;tetramethylsilane
CID 91070116
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
cis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexan-1-ol
CID 91867100
3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexan-1-ol
CID 69230457
(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 11558490
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-ol
CID 129404592
(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-2-methylcyclopent-2-en-1-ol
CID 135040437
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048
4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxolane-2,3-diol
CID 20612986

Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole-4,5-diol?
The IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole-4,5-diol (CID 67793468) is 6-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole-4,5-diol.
What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole-4,5-diol?
The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole-4,5-diol is CC(C)(C)[Si](C)(C)OC1CC2=NOCC2C(O)C1O.
What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole-4,5-diol?
The InChIKey is MFJMCPATKWUDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4Si/c1-13(2,3)19(4,5)18-10-6-9-8(7-17-14-9)11(15)12(10)16/h8,10-12,15-16H,6-7H2,1-5H3.
What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole-4,5-diol?
6-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole-4,5-diol has a molecular weight of 287.43 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole-4,5-diol is sourced from PubChem (CID 67793468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).