1-[(3S,4R,5R,6S)-4,5-diacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-3-yl]ethanone

C18H32O8Si — CID 123535819

IUPAC1-[(3S,4R,5R,6S)-4,5-diacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-3-yl]ethanone
SMILESCC(=O)[C@@]1(O)[C@](O)(C(C)=O)CO[C@H](C(O)[Si](C)(C)C(C)(C)C)[C@]1(O)C(C)=O
InChIInChI=1S/C18H32O8Si/c1-10(19)16(23)9-26-13(14(22)27(7,8)15(4,5)6)17(24,11(2)20)18(16,25)12(3)21/h13-14,22-25H,9H2,1-8H3/t13-,14?,16-,17-,18-/m1/s1
InChIKeyGQXRFHNNUOPSPO-NQMSWDQOSA-N
MW404.53 g/mol
LogP-0.25
Rot. Bonds5

About 1-[(3S,4R,5R,6S)-4,5-diacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-3-yl]ethanone

1-[(3S,4R,5R,6S)-4,5-diacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-3-yl]ethanone (PubChem CID 123535819) has the molecular formula C18H32O8Si and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-[(3S,4R,5R,6S)-4,5-diacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R,5R,6S)-4,5-diacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-3-yl]ethanone
PubChem CID123535819
Molecular FormulaC18H32O8Si
Molecular Weight404.53 g/mol
Exact Mass404.19
IUPAC Name1-[(3S,4R,5R,6S)-4,5-diacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-3-yl]ethanone
SMILESCC(=O)[C@@]1(O)[C@](O)(C(C)=O)CO[C@H](C(O)[Si](C)(C)C(C)(C)C)[C@]1(O)C(C)=O
InChIInChI=1S/C18H32O8Si/c1-10(19)16(23)9-26-13(14(22)27(7,8)15(4,5)6)17(24,11(2)20)18(16,25)12(3)21/h13-14,22-25H,9H2,1-8H3/t13-,14?,16-,17-,18-/m1/s1
InChIKeyGQXRFHNNUOPSPO-NQMSWDQOSA-N
XLogP-0.25
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one
CID 23631141
2-hydroxy-1-[(2S,3R,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one
CID 53931680
(4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one
CID 134866555
Glucosyldipalmitoyl glycerol
CID 172879396
beta-Glucosyldipalmitoyl glycerol
CID 172879397
alpha-Glucosyldipalmitoyl glycerol
CID 172879398
2-hydroxy-1-[(2S,3S,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one
CID 57161507
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5R,6S)-3,4,5-triacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 67063096
[(2R,3R,4S,5S,6S)-4,5-diacetyl-3-acetyloxy-4,5,6-trihydroxy-6-tridodecylsilyloxan-2-yl]methyl acetate
CID 67146447
1-[(2R,3S,4S,5R,6S)-4,5-diacetyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]-6-(2-trimethylsilylethoxy)oxan-2-yl]-1-hydroxypropan-2-one
CID 67817749
1-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]propan-2-one
CID 70000769
1-hydroxy-1-[(2R,3R,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one
CID 88429277

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R,5R,6S)-4,5-diacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-3-yl]ethanone?
The IUPAC name of 1-[(3S,4R,5R,6S)-4,5-diacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-3-yl]ethanone (CID 123535819) is 1-[(3S,4R,5R,6S)-4,5-diacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R,5R,6S)-4,5-diacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4R,5R,6S)-4,5-diacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-3-yl]ethanone is CC(=O)[C@@]1(O)[C@](O)(C(C)=O)CO[C@H](C(O)[Si](C)(C)C(C)(C)C)[C@]1(O)C(C)=O.
What is the InChIKey of 1-[(3S,4R,5R,6S)-4,5-diacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-3-yl]ethanone?
The InChIKey is GQXRFHNNUOPSPO-NQMSWDQOSA-N. The full InChI is InChI=1S/C18H32O8Si/c1-10(19)16(23)9-26-13(14(22)27(7,8)15(4,5)6)17(24,11(2)20)18(16,25)12(3)21/h13-14,22-25H,9H2,1-8H3/t13-,14?,16-,17-,18-/m1/s1.
What are the key properties of 1-[(3S,4R,5R,6S)-4,5-diacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-3-yl]ethanone?
1-[(3S,4R,5R,6S)-4,5-diacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-3-yl]ethanone has a molecular weight of 404.53 g/mol, XLogP of -0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R,5R,6S)-4,5-diacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-3-yl]ethanone is sourced from PubChem (CID 123535819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).