1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-one

C22H40O3Si — CID 16726243

IUPAC1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-one
SMILESCC(C)CC#CC(=O)C[C@@H]1CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H40O3Si/c1-17(2)10-9-11-19(23)16-20-13-12-18(3)21(25-20)14-15-24-26(7,8)22(4,5)6/h17-18,20-21H,10,12-16H2,1-8H3/t18-,20-,21+/m0/s1
InChIKeyFSDDXEOJRORCOQ-SESVDKBCSA-N
MW380.65 g/mol
LogP5.59
Rot. Bonds7

About 1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-one

1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-one (PubChem CID 16726243) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is 1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-one.

Molecular Properties

Compound Name1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-one
PubChem CID16726243
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Name1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-one
SMILESCC(C)CC#CC(=O)C[C@@H]1CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H40O3Si/c1-17(2)10-9-11-19(23)16-20-13-12-18(3)21(25-20)14-15-24-26(7,8)22(4,5)6/h17-18,20-21H,10,12-16H2,1-8H3/t18-,20-,21+/m0/s1
InChIKeyFSDDXEOJRORCOQ-SESVDKBCSA-N
XLogP5.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one
CID 10947879
(2R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hexyloxan-4-one
CID 101354245
methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate
CID 11419366
4-[Tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one
CID 14847008
4-[Tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one
CID 20084767
(3S,4S,6R)-tetrahydro-3-hexyl-4-[(t-butyldimethylsilyl)oxy-]6-undecyl-2H-pyran-2-one
CID 22847451
(3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one
CID 57147049
(2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one
CID 88510900
(3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one
CID 159086773
(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one
CID 159086774
(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one
CID 162184370
(3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one
CID 162184371

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-one?
The IUPAC name of 1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-one (CID 16726243) is 1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-one.
What is the SMILES notation for 1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-one?
The canonical SMILES for 1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-one is CC(C)CC#CC(=O)C[C@@H]1CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of 1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-one?
The InChIKey is FSDDXEOJRORCOQ-SESVDKBCSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-17(2)10-9-11-19(23)16-20-13-12-18(3)21(25-20)14-15-24-26(7,8)22(4,5)6/h17-18,20-21H,10,12-16H2,1-8H3/t18-,20-,21+/m0/s1.
What are the key properties of 1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-one?
1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-one has a molecular weight of 380.65 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-one is sourced from PubChem (CID 16726243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).