(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one

C16H32O5Si — CID 11290514

IUPAC(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one
SMILESC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O[C@H]1C[C@H](O)CO
InChIInChI=1S/C16H32O5Si/c1-10-13(8-12(18)9-17)20-15(19)11(2)14(10)21-22(6,7)16(3,4)5/h10-14,17-18H,8-9H2,1-7H3/t10-,11+,12-,13-,14-/m0/s1
InChIKeyAAMPYOMPCUDBMM-NDKCEZKHSA-N
MW332.51 g/mol
LogP2.32
Rot. Bonds5

About (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one (PubChem CID 11290514) has the molecular formula C16H32O5Si and a molecular weight of 332.51 g/mol. Its IUPAC name is (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one
PubChem CID11290514
Molecular FormulaC16H32O5Si
Molecular Weight332.51 g/mol
Exact Mass332.20
IUPAC Name(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one
SMILESC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O[C@H]1C[C@H](O)CO
InChIInChI=1S/C16H32O5Si/c1-10-13(8-12(18)9-17)20-15(19)11(2)14(10)21-22(6,7)16(3,4)5/h10-14,17-18H,8-9H2,1-7H3/t10-,11+,12-,13-,14-/m0/s1
InChIKeyAAMPYOMPCUDBMM-NDKCEZKHSA-N
XLogP2.32
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 18631383
5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid
CID 53811872
(1R,2R,4R,5S,6R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 101242534
methyl (2S,3R,4S)-2-(3-((tert-butyldimethylsilyl)oxy)propyl)-2,3-dihydroxy-4-methylhexanoate
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CID 11028171
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
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(2S,3S,5R)-2-hexyl-3-hydroxy-5-((triisopropylsilyl)oxy)hexadecanoic acid
CID 11353049
methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
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(1R,5S,7S,9S,11R,13S)-13-Hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
CID 24776734

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one (CID 11290514) is (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one is C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O[C@H]1C[C@H](O)CO.
What is the InChIKey of (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one?
The InChIKey is AAMPYOMPCUDBMM-NDKCEZKHSA-N. The full InChI is InChI=1S/C16H32O5Si/c1-10-13(8-12(18)9-17)20-15(19)11(2)14(10)21-22(6,7)16(3,4)5/h10-14,17-18H,8-9H2,1-7H3/t10-,11+,12-,13-,14-/m0/s1.
What are the key properties of (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one?
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one has a molecular weight of 332.51 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one is sourced from PubChem (CID 11290514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).