(6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one

C29H40O8Si — CID 134831815

IUPAC(6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one
SMILESCOCOC1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=CC(=O)[C@@H](OCOC)C1OCOC
InChIInChI=1S/C29H40O8Si/c1-29(2,3)38(23-13-9-7-10-14-23,24-15-11-8-12-16-24)37-18-22-17-25(30)27(35-20-32-5)28(36-21-33-6)26(22)34-19-31-4/h7-17,26-28H,18-21H2,1-6H3/t26?,27-,28?/m1/s1
InChIKeyIRQYCOYVPJEWFK-QBYNGQAISA-N
MW544.72 g/mol
LogP3.04
Rot. Bonds14

About (6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one

(6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one (PubChem CID 134831815) has the molecular formula C29H40O8Si and a molecular weight of 544.72 g/mol. Its IUPAC name is (6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one
PubChem CID134831815
Molecular FormulaC29H40O8Si
Molecular Weight544.72 g/mol
Exact Mass544.25
IUPAC Name(6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one
SMILESCOCOC1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=CC(=O)[C@@H](OCOC)C1OCOC
InChIInChI=1S/C29H40O8Si/c1-29(2,3)38(23-13-9-7-10-14-23,24-15-11-8-12-16-24)37-18-22-17-25(30)27(35-20-32-5)28(36-21-33-6)26(22)34-19-31-4/h7-17,26-28H,18-21H2,1-6H3/t26?,27-,28?/m1/s1
InChIKeyIRQYCOYVPJEWFK-QBYNGQAISA-N
XLogP3.04
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11329701
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexa-2,5-diene-1,4-dione
CID 16655856
tert-butyl-diphenyl-[(2R,3R,5S,6R)-2,4,6-tris(methoxymethoxy)-3,5-bis(triethylsilyloxy)cyclohexyl]oxysilane
CID 46702416
(1R,4S,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)cyclohex-2-en-1-ol
CID 15981598
tert-butyl-[(4-tert-butylphenyl)methoxy]-diphenylsilane
CID 135028969
5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
CID 58011546
[(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate
CID 10908843
methyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate
CID 102039676
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
(4S,5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)ethyl]-4-(methoxymethoxy)oxolan-2-ol
CID 11071012
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-2-en-1-one
CID 86086582
[(1R,2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(methoxymethoxymethyl)cyclopropyl]methanol
CID 177392831

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one?
The IUPAC name of (6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one (CID 134831815) is (6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one.
What is the SMILES notation for (6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one?
The canonical SMILES for (6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one is COCOC1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=CC(=O)[C@@H](OCOC)C1OCOC.
What is the InChIKey of (6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one?
The InChIKey is IRQYCOYVPJEWFK-QBYNGQAISA-N. The full InChI is InChI=1S/C29H40O8Si/c1-29(2,3)38(23-13-9-7-10-14-23,24-15-11-8-12-16-24)37-18-22-17-25(30)27(35-20-32-5)28(36-21-33-6)26(22)34-19-31-4/h7-17,26-28H,18-21H2,1-6H3/t26?,27-,28?/m1/s1.
What are the key properties of (6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one?
(6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one has a molecular weight of 544.72 g/mol, XLogP of 3.04, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one is sourced from PubChem (CID 134831815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).