(E)-6-methyl-1-[(2S,5S,6R)-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]hept-3-en-2-one

C25H48O3Si — CID 16742606

IUPAC(E)-6-methyl-1-[(2S,5S,6R)-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]hept-3-en-2-one
SMILESCC(C)C/C=C/C(=O)C[C@@H]1CC[C@H](C)[C@@H](CCO[Si](C(C)C)(C(C)C)C(C)C)O1
InChIInChI=1S/C25H48O3Si/c1-18(2)11-10-12-23(26)17-24-14-13-22(9)25(28-24)15-16-27-29(19(3)4,20(5)6)21(7)8/h10,12,18-22,24-25H,11,13-17H2,1-9H3/b12-10+/t22-,24-,25+/m0/s1
InChIKeyPTRWJXBDUJYNBR-DBLMWFLFSA-N
MW424.74 g/mol
LogP7.31
Rot. Bonds12

About (E)-6-methyl-1-[(2S,5S,6R)-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]hept-3-en-2-one

(E)-6-methyl-1-[(2S,5S,6R)-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]hept-3-en-2-one (PubChem CID 16742606) has the molecular formula C25H48O3Si and a molecular weight of 424.74 g/mol. Its IUPAC name is (E)-6-methyl-1-[(2S,5S,6R)-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]hept-3-en-2-one.

Molecular Properties

Compound Name(E)-6-methyl-1-[(2S,5S,6R)-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]hept-3-en-2-one
PubChem CID16742606
Molecular FormulaC25H48O3Si
Molecular Weight424.74 g/mol
Exact Mass424.34
IUPAC Name(E)-6-methyl-1-[(2S,5S,6R)-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]hept-3-en-2-one
SMILESCC(C)C/C=C/C(=O)C[C@@H]1CC[C@H](C)[C@@H](CCO[Si](C(C)C)(C(C)C)C(C)C)O1
InChIInChI=1S/C25H48O3Si/c1-18(2)11-10-12-23(26)17-24-14-13-22(9)25(28-24)15-16-27-29(19(3)4,20(5)6)21(7)8/h10,12,18-22,24-25H,11,13-17H2,1-9H3/b12-10+/t22-,24-,25+/m0/s1
InChIKeyPTRWJXBDUJYNBR-DBLMWFLFSA-N
XLogP7.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.74
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-[(2S,3R,6S)-6-prop-2-enyl-2-[2-tri(propan-2-yl)silyloxyethyl]oxan-3-yl]ethanone
CID 11624849
2-[(2R,3S,6S)-3-methyl-6-[(E,2S)-6-methyl-2-tri(propan-2-yl)silyloxyhept-3-enyl]oxan-2-yl]acetaldehyde
CID 16742608
(Z,1S)-1-cyclohexyl-1-triethylsilyloxypent-3-en-2-one
CID 134854811
(2R)-5,6-dimethyl-2-[(2S,3R)-4-methyl-3-triethylsilyloxypentan-2-yl]-2,3-dihydropyran-4-one
CID 134969811
(4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]cyclohex-2-en-1-one
CID 135039907
1-[(2S,6R)-6-[(E,2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-tri(propan-2-yl)silyloct-3-en-7-ynyl]oxan-2-yl]propan-2-one
CID 138980512
(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyldodec-2-en-1-one
CID 10023579
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one
CID 10915231
(3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one
CID 59015196
(E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one
CID 59456476
3-Ethoxy-6-[5-[hydroxy(dimethyl)silyl]-5-methylhexyl]cyclohex-2-en-1-one
CID 70827515
4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]cyclohex-2-en-1-one
CID 10881015

Frequently Asked Questions

What is the IUPAC name of (E)-6-methyl-1-[(2S,5S,6R)-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]hept-3-en-2-one?
The IUPAC name of (E)-6-methyl-1-[(2S,5S,6R)-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]hept-3-en-2-one (CID 16742606) is (E)-6-methyl-1-[(2S,5S,6R)-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]hept-3-en-2-one.
What is the SMILES notation for (E)-6-methyl-1-[(2S,5S,6R)-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]hept-3-en-2-one?
The canonical SMILES for (E)-6-methyl-1-[(2S,5S,6R)-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]hept-3-en-2-one is CC(C)C/C=C/C(=O)C[C@@H]1CC[C@H](C)[C@@H](CCO[Si](C(C)C)(C(C)C)C(C)C)O1.
What is the InChIKey of (E)-6-methyl-1-[(2S,5S,6R)-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]hept-3-en-2-one?
The InChIKey is PTRWJXBDUJYNBR-DBLMWFLFSA-N. The full InChI is InChI=1S/C25H48O3Si/c1-18(2)11-10-12-23(26)17-24-14-13-22(9)25(28-24)15-16-27-29(19(3)4,20(5)6)21(7)8/h10,12,18-22,24-25H,11,13-17H2,1-9H3/b12-10+/t22-,24-,25+/m0/s1.
What are the key properties of (E)-6-methyl-1-[(2S,5S,6R)-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]hept-3-en-2-one?
(E)-6-methyl-1-[(2S,5S,6R)-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]hept-3-en-2-one has a molecular weight of 424.74 g/mol, XLogP of 7.31, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methyl-1-[(2S,5S,6R)-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]hept-3-en-2-one is sourced from PubChem (CID 16742606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).