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

C31H48O18Si — CID 67817749

IUPAC1-[(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
SMILESCC(=O)C(O)[C@H]1O[C@H](OCC[Si](C)(C)C)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)[C@@H]1O[C@H](C(O)C(C)=O)[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O
InChIInChI=1S/C31H48O18Si/c1-13(32)20(39)22-26(41,15(3)34)30(45,18(6)37)27(42,16(4)35)24(48-22)29(44)23(21(40)14(2)33)49-25(47-11-12-50(8,9)10)28(43,17(5)36)31(29,46)19(7)38/h20-25,39-46H,11-12H2,1-10H3/t20?,21?,22-,23-,24-,25+,26+,27+,28+,29+,30+,31-/m1/s1
InChIKeyQGBVPNOUBZCRSG-VRXRTMEJSA-N
MW736.79 g/mol
LogP-3.94
Rot. Bonds14

About 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

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 (PubChem CID 67817749) has the molecular formula C31H48O18Si and a molecular weight of 736.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID67817749
Molecular FormulaC31H48O18Si
Molecular Weight736.79 g/mol
Exact Mass736.26
IUPAC Name1-[(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
SMILESCC(=O)C(O)[C@H]1O[C@H](OCC[Si](C)(C)C)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)[C@@H]1O[C@H](C(O)C(C)=O)[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O
InChIInChI=1S/C31H48O18Si/c1-13(32)20(39)22-26(41,15(3)34)30(45,18(6)37)27(42,16(4)35)24(48-22)29(44)23(21(40)14(2)33)49-25(47-11-12-50(8,9)10)28(43,17(5)36)31(29,46)19(7)38/h20-25,39-46H,11-12H2,1-10H3/t20?,21?,22-,23-,24-,25+,26+,27+,28+,29+,30+,31-/m1/s1
InChIKeyQGBVPNOUBZCRSG-VRXRTMEJSA-N
XLogP-3.94
TPSA309.02 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.79
LogP ≤ 5-3.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C(O)[C@H]1O[C@H](OCC[Si](C)(C)C)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)[C@@H]1O[C@H](C(O)C(C)=O)[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O.
What is the InChIKey of 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?
The InChIKey is QGBVPNOUBZCRSG-VRXRTMEJSA-N. The full InChI is InChI=1S/C31H48O18Si/c1-13(32)20(39)22-26(41,15(3)34)30(45,18(6)37)27(42,16(4)35)24(48-22)29(44)23(21(40)14(2)33)49-25(47-11-12-50(8,9)10)28(43,17(5)36)31(29,46)19(7)38/h20-25,39-46H,11-12H2,1-10H3/t20?,21?,22-,23-,24-,25+,26+,27+,28+,29+,30+,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 736.79 g/mol, XLogP of -3.94, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67817749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).