(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,5-trihydroxycyclohexan-1-one;hydrate

C12H26O6Si — CID 139115328

IUPAC(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,5-trihydroxycyclohexan-1-one;hydrate
SMILESCC(C)(C)[Si](C)(C)O[C@]1(O)CC(=O)[C@H](O)C[C@H]1O.O
InChIInChI=1S/C12H24O5Si.H2O/c1-11(2,3)18(4,5)17-12(16)7-9(14)8(13)6-10(12)15;/h8,10,13,15-16H,6-7H2,1-5H3;1H2/t8-,10-,12-;/m1./s1
InChIKeyAYSXLFDDRDGFBS-WRXFVQHLSA-N
MW294.42 g/mol
LogP-0.04
Rot. Bonds2

About (2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,5-trihydroxycyclohexan-1-one;hydrate

(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,5-trihydroxycyclohexan-1-one;hydrate (PubChem CID 139115328) has the molecular formula C12H26O6Si and a molecular weight of 294.42 g/mol. Its IUPAC name is (2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,5-trihydroxycyclohexan-1-one;hydrate.

Molecular Properties

Compound Name(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,5-trihydroxycyclohexan-1-one;hydrate
PubChem CID139115328
Molecular FormulaC12H26O6Si
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,5-trihydroxycyclohexan-1-one;hydrate
SMILESCC(C)(C)[Si](C)(C)O[C@]1(O)CC(=O)[C@H](O)C[C@H]1O.O
InChIInChI=1S/C12H24O5Si.H2O/c1-11(2,3)18(4,5)17-12(16)7-9(14)8(13)6-10(12)15;/h8,10,13,15-16H,6-7H2,1-5H3;1H2/t8-,10-,12-;/m1./s1
InChIKeyAYSXLFDDRDGFBS-WRXFVQHLSA-N
XLogP-0.04
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,5-trihydroxycyclohexan-1-one;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Trimethylsilyl glucose
CID 87323113
Cyclohexanone, 3,5-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4-hydroxy-, (3R, 5R)
CID 11222586
(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-3-methylcyclohexan-1-one
CID 23629596
(2S,3S,4R)-2-hydroxy-3-methoxy-4-triethylsilyloxycyclohexan-1-one
CID 134866747
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexan-1-one
CID 15344855
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-trimethylsilylhexan-1-one
CID 20638751
2,3,4,5,6-Pentahydroxy-1-trimethylsilylhexan-1-one
CID 22114625
cis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexan-1-one
CID 57599550
6-[Tert-butyl(dimethyl)silyl]oxy-2,5-dihydroxy-4-oxohexanoic acid
CID 87908782
5-[Tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxohexanoic acid
CID 87980583
(2S,4S,5S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxycyclohexan-1-one
CID 89612240
(2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-trihydroxyhexanoic acid
CID 10708954

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,5-trihydroxycyclohexan-1-one;hydrate?
The IUPAC name of (2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,5-trihydroxycyclohexan-1-one;hydrate (CID 139115328) is (2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,5-trihydroxycyclohexan-1-one;hydrate.
What is the SMILES notation for (2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,5-trihydroxycyclohexan-1-one;hydrate?
The canonical SMILES for (2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,5-trihydroxycyclohexan-1-one;hydrate is CC(C)(C)[Si](C)(C)O[C@]1(O)CC(=O)[C@H](O)C[C@H]1O.O.
What is the InChIKey of (2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,5-trihydroxycyclohexan-1-one;hydrate?
The InChIKey is AYSXLFDDRDGFBS-WRXFVQHLSA-N. The full InChI is InChI=1S/C12H24O5Si.H2O/c1-11(2,3)18(4,5)17-12(16)7-9(14)8(13)6-10(12)15;/h8,10,13,15-16H,6-7H2,1-5H3;1H2/t8-,10-,12-;/m1./s1.
What are the key properties of (2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,5-trihydroxycyclohexan-1-one;hydrate?
(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,5-trihydroxycyclohexan-1-one;hydrate has a molecular weight of 294.42 g/mol, XLogP of -0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,5-trihydroxycyclohexan-1-one;hydrate is sourced from PubChem (CID 139115328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).