trans-(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxan-2-yl)cyclohexan-1-one

C26H34O4Si — CID 10252605

IUPACtrans-(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxan-2-yl)cyclohexan-1-one
SMILESCC(C)(C)[Si](O[C@H]1CCC(=O)[C@H](C2OCCCO2)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O4Si/c1-26(2,3)31(21-11-6-4-7-12-21,22-13-8-5-9-14-22)30-20-15-16-24(27)23(19-20)25-28-17-10-18-29-25/h4-9,11-14,20,23,25H,10,15-19H2,1-3H3/t20-,23+/m0/s1
InChIKeyDMOVQALGDNRPTC-NZQKXSOJSA-N
MW438.64 g/mol
LogP4.06
Rot. Bonds5

About trans-(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxan-2-yl)cyclohexan-1-one

trans-(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxan-2-yl)cyclohexan-1-one (PubChem CID 10252605) has the molecular formula C26H34O4Si and a molecular weight of 438.64 g/mol. Its IUPAC name is trans-(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxan-2-yl)cyclohexan-1-one
PubChem CID10252605
Molecular FormulaC26H34O4Si
Molecular Weight438.64 g/mol
Exact Mass438.22
IUPAC Nametrans-(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxan-2-yl)cyclohexan-1-one
SMILESCC(C)(C)[Si](O[C@H]1CCC(=O)[C@H](C2OCCCO2)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O4Si/c1-26(2,3)31(21-11-6-4-7-12-21,22-13-8-5-9-14-22)30-20-15-16-24(27)23(19-20)25-28-17-10-18-29-25/h4-9,11-14,20,23,25H,10,15-19H2,1-3H3/t20-,23+/m0/s1
InChIKeyDMOVQALGDNRPTC-NZQKXSOJSA-N
XLogP4.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trans-(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxan-2-yl)cyclohexan-1-one with MolForge

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Related Compounds

3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
tert-butyl-[[(1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]oxy]-diphenylsilane
CID 102008296
(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-diamine
CID 177070919
(1R,4R,5S,7R,8S,10S)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxytricyclo[5.2.1.04,10]decan-2-one
CID 99772296
2-[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetaldehyde
CID 86594888
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
(3-bromocyclobutyl)oxy-tert-butyl-diphenylsilane
CID 142577121
3-[(2S,3S)-2-[tert-butyl(diphenyl)silyl]oxyoxan-3-yl]propanal
CID 10960274
tert-butyl-cyclopent-3-en-1-yloxy-diphenylsilane
CID 11347853
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
(4R)-4-[tert-butyl(diphenyl)silyl]oxypiperidin-2-one
CID 124674078
4-[tert-butyl(diphenyl)silyl]oxy-2-methylcyclopentan-1-amine
CID 142751894

Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxan-2-yl)cyclohexan-1-one?
The IUPAC name of trans-(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxan-2-yl)cyclohexan-1-one (CID 10252605) is trans-(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxan-2-yl)cyclohexan-1-one.
What is the SMILES notation for trans-(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxan-2-yl)cyclohexan-1-one?
The canonical SMILES for trans-(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxan-2-yl)cyclohexan-1-one is CC(C)(C)[Si](O[C@H]1CCC(=O)[C@H](C2OCCCO2)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of trans-(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxan-2-yl)cyclohexan-1-one?
The InChIKey is DMOVQALGDNRPTC-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H34O4Si/c1-26(2,3)31(21-11-6-4-7-12-21,22-13-8-5-9-14-22)30-20-15-16-24(27)23(19-20)25-28-17-10-18-29-25/h4-9,11-14,20,23,25H,10,15-19H2,1-3H3/t20-,23+/m0/s1.
What are the key properties of trans-(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxan-2-yl)cyclohexan-1-one?
trans-(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxan-2-yl)cyclohexan-1-one has a molecular weight of 438.64 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 10252605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).