[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(1E)-3-trimethylsilyloxybuta-1,3-dienoxy]oxan-2-yl]methyl acetate

C21H32O11Si — CID 134876765

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(1E)-3-trimethylsilyloxybuta-1,3-dienoxy]oxan-2-yl]methyl acetate
SMILESC=C(/C=C/OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)O[Si](C)(C)C
InChIInChI=1S/C21H32O11Si/c1-12(32-33(6,7)8)9-10-26-21-20(30-16(5)25)19(29-15(4)24)18(28-14(3)23)17(31-21)11-27-13(2)22/h9-10,17-21H,1,11H2,2-8H3/b10-9+/t17-,18-,19+,20-,21?/m1/s1
InChIKeyYWGRHAQLYBEGKU-GGWAUJDZSA-N
MW488.56 g/mol
LogP1.97
Rot. Bonds10

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(1E)-3-trimethylsilyloxybuta-1,3-dienoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(1E)-3-trimethylsilyloxybuta-1,3-dienoxy]oxan-2-yl]methyl acetate (PubChem CID 134876765) has the molecular formula C21H32O11Si and a molecular weight of 488.56 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(1E)-3-trimethylsilyloxybuta-1,3-dienoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(1E)-3-trimethylsilyloxybuta-1,3-dienoxy]oxan-2-yl]methyl acetate
PubChem CID134876765
Molecular FormulaC21H32O11Si
Molecular Weight488.56 g/mol
Exact Mass488.17
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(1E)-3-trimethylsilyloxybuta-1,3-dienoxy]oxan-2-yl]methyl acetate
SMILESC=C(/C=C/OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)O[Si](C)(C)C
InChIInChI=1S/C21H32O11Si/c1-12(32-33(6,7)8)9-10-26-21-20(30-16(5)25)19(29-15(4)24)18(28-14(3)23)17(31-21)11-27-13(2)22/h9-10,17-21H,1,11H2,2-8H3/b10-9+/t17-,18-,19+,20-,21?/m1/s1
InChIKeyYWGRHAQLYBEGKU-GGWAUJDZSA-N
XLogP1.97
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Ywgrhaqlybegku-zgsctmrnsa-
CID 11733660
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-buta-1,3-dienoxy]oxan-2-yl]methyl acetate
CID 11429491
[3,4,5-triacetyloxy-6-[(E)-3-ethenoxyprop-1-enoxy]oxan-2-yl]methyl acetate
CID 14778180
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-trimethylsilyloxybuta-1,3-dienoxy)oxan-2-yl]methyl acetate
CID 91182687
[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-prop-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134878673
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(1E)-buta-1,3-dienoxy]oxan-2-yl]methyl acetate
CID 134889338
[3,4,5-Tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 58751426
allyl(-6)7-deoxy-L-gro-D-galHept2Ac3Ac4Ac-O-EtTMS
CID 67738334
allyl(-6)7-deoxy-D-gro-D-galHept2Ac3Ac4Ac(a)-O-EtTMS
CID 67738335
triethyl-[(2S,3R,4S,5R,6R)-2-prop-1-enoxy-3,5-bis(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-4-yl]oxysilane
CID 67763208
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-1-enoxyoxan-3-yl] acetate
CID 140146471
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-1-enoxyoxan-3-yl] acetate
CID 140146474

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(1E)-3-trimethylsilyloxybuta-1,3-dienoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(1E)-3-trimethylsilyloxybuta-1,3-dienoxy]oxan-2-yl]methyl acetate (CID 134876765) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(1E)-3-trimethylsilyloxybuta-1,3-dienoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(1E)-3-trimethylsilyloxybuta-1,3-dienoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(1E)-3-trimethylsilyloxybuta-1,3-dienoxy]oxan-2-yl]methyl acetate is C=C(/C=C/OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)O[Si](C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(1E)-3-trimethylsilyloxybuta-1,3-dienoxy]oxan-2-yl]methyl acetate?
The InChIKey is YWGRHAQLYBEGKU-GGWAUJDZSA-N. The full InChI is InChI=1S/C21H32O11Si/c1-12(32-33(6,7)8)9-10-26-21-20(30-16(5)25)19(29-15(4)24)18(28-14(3)23)17(31-21)11-27-13(2)22/h9-10,17-21H,1,11H2,2-8H3/b10-9+/t17-,18-,19+,20-,21?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(1E)-3-trimethylsilyloxybuta-1,3-dienoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(1E)-3-trimethylsilyloxybuta-1,3-dienoxy]oxan-2-yl]methyl acetate has a molecular weight of 488.56 g/mol, XLogP of 1.97, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(1E)-3-trimethylsilyloxybuta-1,3-dienoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 134876765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).