(3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-1-hydroxypropan-2-yl]-3-methoxy-5-methyloxan-2-one

C16H32O5Si — CID 10404545

IUPAC(3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-1-hydroxypropan-2-yl]-3-methoxy-5-methyloxan-2-one
SMILESCO[C@H]1C(=O)O[C@@H]([C@@H](C)CO)[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O5Si/c1-10(9-17)12-11(2)13(14(19-6)15(18)20-12)21-22(7,8)16(3,4)5/h10-14,17H,9H2,1-8H3/t10-,11+,12-,13-,14+/m0/s1
InChIKeyIVUYZUIMDQMTEL-ZUWCUPBKSA-N
MW332.51 g/mol
LogP2.58
Rot. Bonds5

About (3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-1-hydroxypropan-2-yl]-3-methoxy-5-methyloxan-2-one

(3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-1-hydroxypropan-2-yl]-3-methoxy-5-methyloxan-2-one (PubChem CID 10404545) has the molecular formula C16H32O5Si and a molecular weight of 332.51 g/mol. Its IUPAC name is (3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-1-hydroxypropan-2-yl]-3-methoxy-5-methyloxan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-1-hydroxypropan-2-yl]-3-methoxy-5-methyloxan-2-one
PubChem CID10404545
Molecular FormulaC16H32O5Si
Molecular Weight332.51 g/mol
Exact Mass332.20
IUPAC Name(3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-1-hydroxypropan-2-yl]-3-methoxy-5-methyloxan-2-one
SMILESCO[C@H]1C(=O)O[C@@H]([C@@H](C)CO)[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O5Si/c1-10(9-17)12-11(2)13(14(19-6)15(18)20-12)21-22(7,8)16(3,4)5/h10-14,17H,9H2,1-8H3/t10-,11+,12-,13-,14+/m0/s1
InChIKeyIVUYZUIMDQMTEL-ZUWCUPBKSA-N
XLogP2.58
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R,4S)-2-(3-((tert-butyldimethylsilyl)oxy)propyl)-2,3-dihydroxy-4-methylhexanoate
CID 10893444
(2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one
CID 11028171
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate
CID 23631142
methyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate
CID 25170445
methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate
CID 25170448
(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid
CID 54577710
(2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoic acid
CID 54578144
(3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
CID 132553530
methyl (2S,3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4-dimethyl-2-methylselanylheptanoate
CID 134831895
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841387
methyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate
CID 134870353

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-1-hydroxypropan-2-yl]-3-methoxy-5-methyloxan-2-one?
The IUPAC name of (3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-1-hydroxypropan-2-yl]-3-methoxy-5-methyloxan-2-one (CID 10404545) is (3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-1-hydroxypropan-2-yl]-3-methoxy-5-methyloxan-2-one.
What is the SMILES notation for (3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-1-hydroxypropan-2-yl]-3-methoxy-5-methyloxan-2-one?
The canonical SMILES for (3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-1-hydroxypropan-2-yl]-3-methoxy-5-methyloxan-2-one is CO[C@H]1C(=O)O[C@@H]([C@@H](C)CO)[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-1-hydroxypropan-2-yl]-3-methoxy-5-methyloxan-2-one?
The InChIKey is IVUYZUIMDQMTEL-ZUWCUPBKSA-N. The full InChI is InChI=1S/C16H32O5Si/c1-10(9-17)12-11(2)13(14(19-6)15(18)20-12)21-22(7,8)16(3,4)5/h10-14,17H,9H2,1-8H3/t10-,11+,12-,13-,14+/m0/s1.
What are the key properties of (3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-1-hydroxypropan-2-yl]-3-methoxy-5-methyloxan-2-one?
(3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-1-hydroxypropan-2-yl]-3-methoxy-5-methyloxan-2-one has a molecular weight of 332.51 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-1-hydroxypropan-2-yl]-3-methoxy-5-methyloxan-2-one is sourced from PubChem (CID 10404545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).