(2S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methoxy-3,3-dimethyloxan-4-one

C25H34O5Si — CID 101414678

IUPAC(2S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methoxy-3,3-dimethyloxan-4-one
SMILESCO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)C(=O)C1(C)C
InChIInChI=1S/C25H34O5Si/c1-24(2,3)31(18-13-9-7-10-14-18,19-15-11-8-12-16-19)29-17-20-21(26)22(27)25(4,5)23(28-6)30-20/h7-16,20-21,23,26H,17H2,1-6H3/t20-,21-,23+/m1/s1
InChIKeyQITGNBNQCGCQSY-XPNTWCBSSA-N
MW442.63 g/mol
LogP2.89
Rot. Bonds6

About (2S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methoxy-3,3-dimethyloxan-4-one

(2S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methoxy-3,3-dimethyloxan-4-one (PubChem CID 101414678) has the molecular formula C25H34O5Si and a molecular weight of 442.63 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methoxy-3,3-dimethyloxan-4-one.

Molecular Properties

Compound Name(2S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methoxy-3,3-dimethyloxan-4-one
PubChem CID101414678
Molecular FormulaC25H34O5Si
Molecular Weight442.63 g/mol
Exact Mass442.22
IUPAC Name(2S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methoxy-3,3-dimethyloxan-4-one
SMILESCO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)C(=O)C1(C)C
InChIInChI=1S/C25H34O5Si/c1-24(2,3)31(18-13-9-7-10-14-18,19-15-11-8-12-16-19)29-17-20-21(26)22(27)25(4,5)23(28-6)30-20/h7-16,20-21,23,26H,17H2,1-6H3/t20-,21-,23+/m1/s1
InChIKeyQITGNBNQCGCQSY-XPNTWCBSSA-N
XLogP2.89
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methoxy-3,3-dimethyloxan-4-one with MolForge

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Launch Full Analysis

Related Compounds

(2S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-one
CID 11973972
(2S,4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-ol
CID 11974074
(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,3-dimethyloxan-4-ol
CID 11974075
2-(([Tert-butyl(diphenyl)silyl]oxy)methyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol
CID 3319542
(2R,3S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dimethoxyoxan-3-ol
CID 18646869
(2R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dimethoxyoxan-3-one
CID 141553437
(2R,3S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxyoxane-3,4-diol
CID 11683418
[(3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate
CID 134931194
[(3R,4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxy-5-methyloxan-3-yl] acetate
CID 134931713
(2R)-2-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-1-ol
CID 134973355
[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methanol
CID 13374022
[(2S,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]methanol
CID 49836887

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methoxy-3,3-dimethyloxan-4-one?
The IUPAC name of (2S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methoxy-3,3-dimethyloxan-4-one (CID 101414678) is (2S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methoxy-3,3-dimethyloxan-4-one.
What is the SMILES notation for (2S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methoxy-3,3-dimethyloxan-4-one?
The canonical SMILES for (2S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methoxy-3,3-dimethyloxan-4-one is CO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)C(=O)C1(C)C.
What is the InChIKey of (2S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methoxy-3,3-dimethyloxan-4-one?
The InChIKey is QITGNBNQCGCQSY-XPNTWCBSSA-N. The full InChI is InChI=1S/C25H34O5Si/c1-24(2,3)31(18-13-9-7-10-14-18,19-15-11-8-12-16-19)29-17-20-21(26)22(27)25(4,5)23(28-6)30-20/h7-16,20-21,23,26H,17H2,1-6H3/t20-,21-,23+/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methoxy-3,3-dimethyloxan-4-one?
(2S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methoxy-3,3-dimethyloxan-4-one has a molecular weight of 442.63 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methoxy-3,3-dimethyloxan-4-one is sourced from PubChem (CID 101414678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).