(3R,4S,5R,6R)-4,5,6-trihydroxy-3-trimethylsilyloxyoxepan-2-one

C9H18O6Si — CID 56628274

IUPAC(3R,4S,5R,6R)-4,5,6-trihydroxy-3-trimethylsilyloxyoxepan-2-one
SMILESC[Si](C)(C)O[C@H]1C(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H18O6Si/c1-16(2,3)15-8-7(12)6(11)5(10)4-14-9(8)13/h5-8,10-12H,4H2,1-3H3/t5-,6-,7+,8-/m1/s1
InChIKeyUGTGQTLWCQVJAO-OOJXKGFFSA-N
MW250.32 g/mol
LogP-1.15
Rot. Bonds2

About (3R,4S,5R,6R)-4,5,6-trihydroxy-3-trimethylsilyloxyoxepan-2-one

(3R,4S,5R,6R)-4,5,6-trihydroxy-3-trimethylsilyloxyoxepan-2-one (PubChem CID 56628274) has the molecular formula C9H18O6Si and a molecular weight of 250.32 g/mol. Its IUPAC name is (3R,4S,5R,6R)-4,5,6-trihydroxy-3-trimethylsilyloxyoxepan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6R)-4,5,6-trihydroxy-3-trimethylsilyloxyoxepan-2-one
PubChem CID56628274
Molecular FormulaC9H18O6Si
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name(3R,4S,5R,6R)-4,5,6-trihydroxy-3-trimethylsilyloxyoxepan-2-one
SMILESC[Si](C)(C)O[C@H]1C(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H18O6Si/c1-16(2,3)15-8-7(12)6(11)5(10)4-14-9(8)13/h5-8,10-12H,4H2,1-3H3/t5-,6-,7+,8-/m1/s1
InChIKeyUGTGQTLWCQVJAO-OOJXKGFFSA-N
XLogP-1.15
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-4,5,6-trihydroxy-3-trimethylsilyloxyoxepan-2-one?
The IUPAC name of (3R,4S,5R,6R)-4,5,6-trihydroxy-3-trimethylsilyloxyoxepan-2-one (CID 56628274) is (3R,4S,5R,6R)-4,5,6-trihydroxy-3-trimethylsilyloxyoxepan-2-one.
What is the SMILES notation for (3R,4S,5R,6R)-4,5,6-trihydroxy-3-trimethylsilyloxyoxepan-2-one?
The canonical SMILES for (3R,4S,5R,6R)-4,5,6-trihydroxy-3-trimethylsilyloxyoxepan-2-one is C[Si](C)(C)O[C@H]1C(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-4,5,6-trihydroxy-3-trimethylsilyloxyoxepan-2-one?
The InChIKey is UGTGQTLWCQVJAO-OOJXKGFFSA-N. The full InChI is InChI=1S/C9H18O6Si/c1-16(2,3)15-8-7(12)6(11)5(10)4-14-9(8)13/h5-8,10-12H,4H2,1-3H3/t5-,6-,7+,8-/m1/s1.
What are the key properties of (3R,4S,5R,6R)-4,5,6-trihydroxy-3-trimethylsilyloxyoxepan-2-one?
(3R,4S,5R,6R)-4,5,6-trihydroxy-3-trimethylsilyloxyoxepan-2-one has a molecular weight of 250.32 g/mol, XLogP of -1.15, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-4,5,6-trihydroxy-3-trimethylsilyloxyoxepan-2-one is sourced from PubChem (CID 56628274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).