methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate

C26H48O6Si — CID 59012163

IUPACmethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate
SMILESCOC(=O)C[C@@H](C[C@@H]1CCC[C@H](C[C@@H]2CCOC3(CCCCC3)O2)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O6Si/c1-25(2,3)33(5,6)32-23(19-24(27)28-4)18-21-12-10-11-20(30-21)17-22-13-16-29-26(31-22)14-8-7-9-15-26/h20-23H,7-19H2,1-6H3/t20-,21+,22+,23-/m1/s1
InChIKeyVXWHUJGDJSXESN-WZYRSQIMSA-N
MW484.75 g/mol
LogP6.12
Rot. Bonds8

About methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate

methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate (PubChem CID 59012163) has the molecular formula C26H48O6Si and a molecular weight of 484.75 g/mol. Its IUPAC name is methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate
PubChem CID59012163
Molecular FormulaC26H48O6Si
Molecular Weight484.75 g/mol
Exact Mass484.32
IUPAC Namemethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate
SMILESCOC(=O)C[C@@H](C[C@@H]1CCC[C@H](C[C@@H]2CCOC3(CCCCC3)O2)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O6Si/c1-25(2,3)33(5,6)32-23(19-24(27)28-4)18-21-12-10-11-20(30-21)17-22-13-16-29-26(31-22)14-8-7-9-15-26/h20-23H,7-19H2,1-6H3/t20-,21+,22+,23-/m1/s1
InChIKeyVXWHUJGDJSXESN-WZYRSQIMSA-N
XLogP6.12
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.75
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate with MolForge

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Related Compounds

methyl 2-[(4R,6R)-6-[[(4S,6R)-6-[[(4R,6R)-6-[[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 11308631
(1S,5R,7S)-7-((R)-4-Oxo-2-((triethylsilyl)oxy)pentyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 71489812
methyl 2-[(4R,6R)-6-[(2S,4S,6S,8R)-9-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4,6,8-tetrahydroxynonyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 134878962
(4S,6S)-6-((2S,4S)-2,4-bis(Methoxymethoxy)pentyl)-4-((tert-butyldimethylsilyl)oxy)tetrahydro-2H-pyran-2-one
CID 145864775
2-((2R,4S,6S)-6-((2S,4S)-2,4-bis(Methoxymethoxy)pentyl)-4-((tert-butyldimethylsilyl)oxy)tetrahydro-2H-pyran-2-yl)acetaldehyde
CID 145864778
2-((2R,4S,6S)-6-((2S,4S)-2,4-bis(Methoxymethoxy)pentyl)-4-((tert-butyldimethylsilyl)oxy)tetrahydro-2H-pyran-2-yl)acetic acid
CID 145864779
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-6-oxooxan-2-yl]butanoate
CID 59012142
ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate
CID 59012154
Tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(6-oxooxan-2-yl)butanoate
CID 68768920
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-6-oxooxan-2-yl]butanoate
CID 70824205
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate
CID 89712709
ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate;ethyl 4-[(2R,6S)-6-[(2R)-2-hydroxy-4-oxopentyl]oxan-2-yl]-3-oxobutanoate
CID 90700969

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate?
The IUPAC name of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate (CID 59012163) is methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate.
What is the SMILES notation for methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate?
The canonical SMILES for methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate is COC(=O)C[C@@H](C[C@@H]1CCC[C@H](C[C@@H]2CCOC3(CCCCC3)O2)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate?
The InChIKey is VXWHUJGDJSXESN-WZYRSQIMSA-N. The full InChI is InChI=1S/C26H48O6Si/c1-25(2,3)33(5,6)32-23(19-24(27)28-4)18-21-12-10-11-20(30-21)17-22-13-16-29-26(31-22)14-8-7-9-15-26/h20-23H,7-19H2,1-6H3/t20-,21+,22+,23-/m1/s1.
What are the key properties of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate?
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate has a molecular weight of 484.75 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate is sourced from PubChem (CID 59012163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).