(3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one

C28H40O4Si — CID 135017592

IUPAC(3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
SMILESCC(=O)[C@H](C)[C@@H]1OC(C)(C)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C28H40O4Si/c1-20(22(3)29)26-21(2)25(31-28(7,8)32-26)19-30-33(27(4,5)6,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,20-21,25-26H,19H2,1-8H3/t20-,21-,25-,26-/m0/s1
InChIKeyGNVJBMAKJGGVFR-KCXKOMAXSA-N
MW468.71 g/mol
LogP4.94
Rot. Bonds7

About (3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one

(3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one (PubChem CID 135017592) has the molecular formula C28H40O4Si and a molecular weight of 468.71 g/mol. Its IUPAC name is (3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one.

Molecular Properties

Compound Name(3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
PubChem CID135017592
Molecular FormulaC28H40O4Si
Molecular Weight468.71 g/mol
Exact Mass468.27
IUPAC Name(3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
SMILESCC(=O)[C@H](C)[C@@H]1OC(C)(C)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C28H40O4Si/c1-20(22(3)29)26-21(2)25(31-28(7,8)32-26)19-30-33(27(4,5)6,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,20-21,25-26H,19H2,1-8H3/t20-,21-,25-,26-/m0/s1
InChIKeyGNVJBMAKJGGVFR-KCXKOMAXSA-N
XLogP4.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.71
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one with MolForge

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Related Compounds

[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035
tert-butyl-[[(4R,5S,6R)-6-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane
CID 11421408
(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one
CID 59047996
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
N-[(E)-[(3S)-3-[(4S,5R,6S)-6-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-ylidene]amino]-N-methylmethanamine
CID 135773452
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 23242980
CID 101042348
CID 101042348
(1R,2S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol
CID 59047957
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 73056658
[(2S,3S)-3-acetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-4-oxopentan-2-yl] acetate
CID 10072767

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one?
The IUPAC name of (3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one (CID 135017592) is (3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one.
What is the SMILES notation for (3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one?
The canonical SMILES for (3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one is CC(=O)[C@H](C)[C@@H]1OC(C)(C)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C.
What is the InChIKey of (3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one?
The InChIKey is GNVJBMAKJGGVFR-KCXKOMAXSA-N. The full InChI is InChI=1S/C28H40O4Si/c1-20(22(3)29)26-21(2)25(31-28(7,8)32-26)19-30-33(27(4,5)6,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,20-21,25-26H,19H2,1-8H3/t20-,21-,25-,26-/m0/s1.
What are the key properties of (3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one?
(3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one has a molecular weight of 468.71 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one is sourced from PubChem (CID 135017592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).