(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxyoxepan-2-one

C12H24O5Si — CID 135039910

IUPAC(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxyoxepan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)OC(O)[C@@H](O)C1
InChIInChI=1S/C12H24O5Si/c1-12(2,3)18(4,5)17-8-6-9(13)11(15)16-10(14)7-8/h8-9,11,13,15H,6-7H2,1-5H3/t8-,9+,11?/m1/s1
InChIKeyVEQXEMGAGZSFHZ-VFXVZZSQSA-N
MW276.40 g/mol
LogP1.39
Rot. Bonds2

About (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxyoxepan-2-one

(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxyoxepan-2-one (PubChem CID 135039910) has the molecular formula C12H24O5Si and a molecular weight of 276.40 g/mol. Its IUPAC name is (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxyoxepan-2-one.

Molecular Properties

Compound Name(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxyoxepan-2-one
PubChem CID135039910
Molecular FormulaC12H24O5Si
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxyoxepan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)OC(O)[C@@H](O)C1
InChIInChI=1S/C12H24O5Si/c1-12(2,3)18(4,5)17-8-6-9(13)11(15)16-10(14)7-8/h8-9,11,13,15H,6-7H2,1-5H3/t8-,9+,11?/m1/s1
InChIKeyVEQXEMGAGZSFHZ-VFXVZZSQSA-N
XLogP1.39
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.39
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

(4R,6S)-4-(tert-butyldimethylsilyloxy)-6-(dihydroxymethyl)-tetrahydropyran-2-one
CID 44128178
tert-butyl (3R,5S)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyhexanoate
CID 11485711
ethyl (2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyhexanoate
CID 23631762
ethyl (2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyhexanoate
CID 24823367
methyl (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5-methoxyhexanoate
CID 72945079
ethyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyhexanoate
CID 135038443
(6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(dihydroxymethyl)oxan-2-one
CID 135039964
methyl 2,3,4-tri-O-(t-butyldimethylsilyl)-d-glucopyranuronate
CID 166001717
2-[(4R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 18716195
(3R,4S,5R,6R)-4,5,6-trihydroxy-3-trimethylsilyloxyoxepan-2-one
CID 56628274
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoic acid
CID 173641194
(2S,3R,4S,5R,6R)-3,5,6-trihydroxy-4-triethylsilyloxyoxane-2-carboxylic acid
CID 176138803

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxyoxepan-2-one?
The IUPAC name of (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxyoxepan-2-one (CID 135039910) is (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxyoxepan-2-one.
What is the SMILES notation for (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxyoxepan-2-one?
The canonical SMILES for (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxyoxepan-2-one is CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)OC(O)[C@@H](O)C1.
What is the InChIKey of (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxyoxepan-2-one?
The InChIKey is VEQXEMGAGZSFHZ-VFXVZZSQSA-N. The full InChI is InChI=1S/C12H24O5Si/c1-12(2,3)18(4,5)17-8-6-9(13)11(15)16-10(14)7-8/h8-9,11,13,15H,6-7H2,1-5H3/t8-,9+,11?/m1/s1.
What are the key properties of (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxyoxepan-2-one?
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxyoxepan-2-one has a molecular weight of 276.40 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxyoxepan-2-one is sourced from PubChem (CID 135039910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).