(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(iodomethyl)-4-methyl-1,3-dioxan-2-one

C24H31IO4Si — CID 11027918

IUPAC(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(iodomethyl)-4-methyl-1,3-dioxan-2-one
SMILESCC(C)(C)[Si](OCC[C@H]1C[C@@](C)(CI)OC(=O)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31IO4Si/c1-23(2,3)30(20-11-7-5-8-12-20,21-13-9-6-10-14-21)27-16-15-19-17-24(4,18-25)29-22(26)28-19/h5-14,19H,15-18H2,1-4H3/t19-,24-/m0/s1
InChIKeyNUFUIJJFQOMDMB-CYFREDJKSA-N
MW538.50 g/mol
LogP5.07
Rot. Bonds7

About (4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(iodomethyl)-4-methyl-1,3-dioxan-2-one

(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(iodomethyl)-4-methyl-1,3-dioxan-2-one (PubChem CID 11027918) has the molecular formula C24H31IO4Si and a molecular weight of 538.50 g/mol. Its IUPAC name is (4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(iodomethyl)-4-methyl-1,3-dioxan-2-one.

Molecular Properties

Compound Name(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(iodomethyl)-4-methyl-1,3-dioxan-2-one
PubChem CID11027918
Molecular FormulaC24H31IO4Si
Molecular Weight538.50 g/mol
Exact Mass538.10
IUPAC Name(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(iodomethyl)-4-methyl-1,3-dioxan-2-one
SMILESCC(C)(C)[Si](OCC[C@H]1C[C@@](C)(CI)OC(=O)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31IO4Si/c1-23(2,3)30(20-11-7-5-8-12-20,21-13-9-6-10-14-21)27-16-15-19-17-24(4,18-25)29-22(26)28-19/h5-14,19H,15-18H2,1-4H3/t19-,24-/m0/s1
InChIKeyNUFUIJJFQOMDMB-CYFREDJKSA-N
XLogP5.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one
CID 102044469
tert-butyl-(2-iodoethoxy)-diphenylsilane
CID 11269862
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
tert-butyl-[2-[(4S,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 10949899
(3S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 71234875
[(3S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]methanol
CID 135021145
tert-butyl-[2-[(6R)-4-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]ethoxy]-diphenylsilane
CID 101170902
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
tert-butyl-[(E)-6-iodohex-3-enoxy]-diphenylsilane
CID 11016054
(1R)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-1-ol
CID 11735255
[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyloxolan-2-yl]methanol
CID 16736190
tert-butyl-[[(2S)-2-methyloxiran-2-yl]methoxy]-diphenylsilane
CID 11290341

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(iodomethyl)-4-methyl-1,3-dioxan-2-one?
The IUPAC name of (4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(iodomethyl)-4-methyl-1,3-dioxan-2-one (CID 11027918) is (4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(iodomethyl)-4-methyl-1,3-dioxan-2-one.
What is the SMILES notation for (4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(iodomethyl)-4-methyl-1,3-dioxan-2-one?
The canonical SMILES for (4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(iodomethyl)-4-methyl-1,3-dioxan-2-one is CC(C)(C)[Si](OCC[C@H]1C[C@@](C)(CI)OC(=O)O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(iodomethyl)-4-methyl-1,3-dioxan-2-one?
The InChIKey is NUFUIJJFQOMDMB-CYFREDJKSA-N. The full InChI is InChI=1S/C24H31IO4Si/c1-23(2,3)30(20-11-7-5-8-12-20,21-13-9-6-10-14-21)27-16-15-19-17-24(4,18-25)29-22(26)28-19/h5-14,19H,15-18H2,1-4H3/t19-,24-/m0/s1.
What are the key properties of (4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(iodomethyl)-4-methyl-1,3-dioxan-2-one?
(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(iodomethyl)-4-methyl-1,3-dioxan-2-one has a molecular weight of 538.50 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(iodomethyl)-4-methyl-1,3-dioxan-2-one is sourced from PubChem (CID 11027918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).