[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-prop-2-enoxyethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate

C21H36O9Si — CID 67738335

IUPAC[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-prop-2-enoxyethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate
SMILESC=CCO[C@H](C)[C@H]1O[C@H](OCC[Si](C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H36O9Si/c1-9-10-25-13(2)17-18(27-14(3)22)19(28-15(4)23)20(29-16(5)24)21(30-17)26-11-12-31(6,7)8/h9,13,17-21H,1,10-12H2,2-8H3/t13-,17-,18+,19+,20-,21+/m1/s1
InChIKeyHRQRFEOXPPUAQM-VWMZNVFKSA-N
MW460.60 g/mol
LogP2.45
Rot. Bonds11

About [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-prop-2-enoxyethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate

[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-prop-2-enoxyethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate (PubChem CID 67738335) has the molecular formula C21H36O9Si and a molecular weight of 460.60 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-prop-2-enoxyethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-prop-2-enoxyethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate
PubChem CID67738335
Molecular FormulaC21H36O9Si
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Name[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-prop-2-enoxyethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate
SMILESC=CCO[C@H](C)[C@H]1O[C@H](OCC[Si](C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H36O9Si/c1-9-10-25-13(2)17-18(27-14(3)22)19(28-15(4)23)20(29-16(5)24)21(30-17)26-11-12-31(6,7)8/h9,13,17-21H,1,10-12H2,2-8H3/t13-,17-,18+,19+,20-,21+/m1/s1
InChIKeyHRQRFEOXPPUAQM-VWMZNVFKSA-N
XLogP2.45
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-prop-2-enoxyethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-prop-2-enoxyethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate (CID 67738335) is [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-prop-2-enoxyethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-prop-2-enoxyethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-prop-2-enoxyethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate is C=CCO[C@H](C)[C@H]1O[C@H](OCC[Si](C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-prop-2-enoxyethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate?
The InChIKey is HRQRFEOXPPUAQM-VWMZNVFKSA-N. The full InChI is InChI=1S/C21H36O9Si/c1-9-10-25-13(2)17-18(27-14(3)22)19(28-15(4)23)20(29-16(5)24)21(30-17)26-11-12-31(6,7)8/h9,13,17-21H,1,10-12H2,2-8H3/t13-,17-,18+,19+,20-,21+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-prop-2-enoxyethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate?
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-prop-2-enoxyethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate has a molecular weight of 460.60 g/mol, XLogP of 2.45, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-prop-2-enoxyethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate is sourced from PubChem (CID 67738335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).