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

C19H32O10Si — CID 70000769

IUPAC1-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]propan-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(C)=O
InChIInChI=1S/C19H32O10Si/c1-10(20)14(24)15-17(25,11(2)21)19(27,13(4)23)18(26,12(3)22)16(29-15)28-8-9-30(5,6)7/h14-16,24-27H,8-9H2,1-7H3/t14?,15-,16+,17+,18+,19+/m1/s1
InChIKeyYSHBDCYAHNTTBI-AQHULBSLSA-N
MW448.54 g/mol
LogP-1.02
Rot. Bonds9

About 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

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 (PubChem CID 70000769) has the molecular formula C19H32O10Si and a molecular weight of 448.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]propan-2-one
PubChem CID70000769
Molecular FormulaC19H32O10Si
Molecular Weight448.54 g/mol
Exact Mass448.18
IUPAC Name1-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]propan-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(C)=O
InChIInChI=1S/C19H32O10Si/c1-10(20)14(24)15-17(25,11(2)21)19(27,13(4)23)18(26,12(3)22)16(29-15)28-8-9-30(5,6)7/h14-16,24-27H,8-9H2,1-7H3/t14?,15-,16+,17+,18+,19+/m1/s1
InChIKeyYSHBDCYAHNTTBI-AQHULBSLSA-N
XLogP-1.02
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(C)=O.
What is the InChIKey of 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?
The InChIKey is YSHBDCYAHNTTBI-AQHULBSLSA-N. The full InChI is InChI=1S/C19H32O10Si/c1-10(20)14(24)15-17(25,11(2)21)19(27,13(4)23)18(26,12(3)22)16(29-15)28-8-9-30(5,6)7/h14-16,24-27H,8-9H2,1-7H3/t14?,15-,16+,17+,18+,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 448.54 g/mol, XLogP of -1.02, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70000769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).