tert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate

C22H42O6Si — CID 135014219

IUPACtert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate
SMILESCC1[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H]2C[C@@H](C(=O)OC(C)(C)C)[C@@]1(O)O2
InChIInChI=1S/C22H42O6Si/c1-14-16(28-29(9,10)20(5,6)7)11-12-21(8,24)17-13-15(22(14,25)26-17)18(23)27-19(2,3)4/h14-17,24-25H,11-13H2,1-10H3/t14?,15-,16-,17-,21+,22-/m0/s1
InChIKeyLNPAGOYHFWTFQH-YFZRNQQXSA-N
MW430.66 g/mol
LogP3.99
Rot. Bonds3

About tert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate

tert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate (PubChem CID 135014219) has the molecular formula C22H42O6Si and a molecular weight of 430.66 g/mol. Its IUPAC name is tert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate
PubChem CID135014219
Molecular FormulaC22H42O6Si
Molecular Weight430.66 g/mol
Exact Mass430.28
IUPAC Nametert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate
SMILESCC1[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H]2C[C@@H](C(=O)OC(C)(C)C)[C@@]1(O)O2
InChIInChI=1S/C22H42O6Si/c1-14-16(28-29(9,10)20(5,6)7)11-12-21(8,24)17-13-15(22(14,25)26-17)18(23)27-19(2,3)4/h14-17,24-25H,11-13H2,1-10H3/t14?,15-,16-,17-,21+,22-/m0/s1
InChIKeyLNPAGOYHFWTFQH-YFZRNQQXSA-N
XLogP3.99
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.66
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate with MolForge

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Related Compounds

(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid
CID 54577710
tert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate
CID 135013937
tert-butyl (2R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate
CID 135013981
dimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
CID 58409702
dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
CID 58409718
3-[6-[[Tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-methyloxan-2-yl]-4-methyloxolane-2,5-dione
CID 59917216
dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
CID 67083214
Dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
CID 67083216
dimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
CID 67083448
dimethyl (2S,3S)-2,3-dihydroxy-2-[(4R,5S)-5-[(4R)-2-[hydroxy(dimethyl)silyl]-2,6,8-trimethylnonan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanedioate
CID 68363366
dimethyl (2R,3R)-2,3-dihydroxy-2-[(4R,5S)-5-[(4R)-2-[hydroxy(dimethyl)silyl]-2,6,8-trimethylnonan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanedioate
CID 70954318
methyl (2R,3R)-2,3-dihydroxy-3-[(4R,5S)-5-[(4R)-2-[hydroxy(dimethyl)silyl]-2,6,8-trimethylnonan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate
CID 89133097

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate (CID 135014219) is tert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate is CC1[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H]2C[C@@H](C(=O)OC(C)(C)C)[C@@]1(O)O2.
What is the InChIKey of tert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate?
The InChIKey is LNPAGOYHFWTFQH-YFZRNQQXSA-N. The full InChI is InChI=1S/C22H42O6Si/c1-14-16(28-29(9,10)20(5,6)7)11-12-21(8,24)17-13-15(22(14,25)26-17)18(23)27-19(2,3)4/h14-17,24-25H,11-13H2,1-10H3/t14?,15-,16-,17-,21+,22-/m0/s1.
What are the key properties of tert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate?
tert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate has a molecular weight of 430.66 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate is sourced from PubChem (CID 135014219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).