(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;4-methylmorpholine;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

C25H51NO11Si2 — CID 162044574

IUPAC(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;4-methylmorpholine;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
SMILESCC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1C.CN1CCOCC1.O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H30O4Si2.C6H10O6.C5H11NO/c1-9-11-10(2)12(17-19(3,4)5)13(14(15)16-11)18-20(6,7)8;7-1-2-3(8)4(9)5(10)6(11)12-2;1-6-2-4-7-5-3-6/h10-13H,9H2,1-8H3;2-5,7-10H,1H2;2-5H2,1H3/t10-,11-,12+,13-;2-,3-,4+,5-;/m11./s1
InChIKeyYXSJWSIUFQULKT-ZSNXPLKPSA-N
MW597.85 g/mol
LogP0.33
Rot. Bonds6

About (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;4-methylmorpholine;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;4-methylmorpholine;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one (PubChem CID 162044574) has the molecular formula C25H51NO11Si2 and a molecular weight of 597.85 g/mol. Its IUPAC name is (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;4-methylmorpholine;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;4-methylmorpholine;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
PubChem CID162044574
Molecular FormulaC25H51NO11Si2
Molecular Weight597.85 g/mol
Exact Mass597.30
IUPAC Name(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;4-methylmorpholine;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
SMILESCC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1C.CN1CCOCC1.O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H30O4Si2.C6H10O6.C5H11NO/c1-9-11-10(2)12(17-19(3,4)5)13(14(15)16-11)18-20(6,7)8;7-1-2-3(8)4(9)5(10)6(11)12-2;1-6-2-4-7-5-3-6/h10-13H,9H2,1-8H3;2-5,7-10H,1H2;2-5H2,1H3/t10-,11-,12+,13-;2-,3-,4+,5-;/m11./s1
InChIKeyYXSJWSIUFQULKT-ZSNXPLKPSA-N
XLogP0.33
TPSA164.45 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.85
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;4-methylmorpholine;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one?
The IUPAC name of (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;4-methylmorpholine;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one (CID 162044574) is (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;4-methylmorpholine;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one.
What is the SMILES notation for (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;4-methylmorpholine;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one?
The canonical SMILES for (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;4-methylmorpholine;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one is CC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1C.CN1CCOCC1.O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;4-methylmorpholine;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one?
The InChIKey is YXSJWSIUFQULKT-ZSNXPLKPSA-N. The full InChI is InChI=1S/C14H30O4Si2.C6H10O6.C5H11NO/c1-9-11-10(2)12(17-19(3,4)5)13(14(15)16-11)18-20(6,7)8;7-1-2-3(8)4(9)5(10)6(11)12-2;1-6-2-4-7-5-3-6/h10-13H,9H2,1-8H3;2-5,7-10H,1H2;2-5H2,1H3/t10-,11-,12+,13-;2-,3-,4+,5-;/m11./s1.
What are the key properties of (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;4-methylmorpholine;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one?
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;4-methylmorpholine;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one has a molecular weight of 597.85 g/mol, XLogP of 0.33, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;4-methylmorpholine;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one is sourced from PubChem (CID 162044574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).