2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-ol

C18H34O3Si — CID 15549024

IUPAC2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-ol
SMILESCC1(C)OCC[C@@H](C(C)(C)C(O)CCCC#C[Si](C)(C)C)O1
InChIInChI=1S/C18H34O3Si/c1-17(2,16-12-13-20-18(3,4)21-16)15(19)11-9-8-10-14-22(5,6)7/h15-16,19H,8-9,11-13H2,1-7H3/t15?,16-/m0/s1
InChIKeyMDOUSLTWXICCIK-LYKKTTPLSA-N
MW326.55 g/mol
LogP3.97
Rot. Bonds5

About 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-ol

2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-ol (PubChem CID 15549024) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-ol.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-ol
PubChem CID15549024
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-ol
SMILESCC1(C)OCC[C@@H](C(C)(C)C(O)CCCC#C[Si](C)(C)C)O1
InChIInChI=1S/C18H34O3Si/c1-17(2,16-12-13-20-18(3,4)21-16)15(19)11-9-8-10-14-22(5,6)7/h15-16,19H,8-9,11-13H2,1-7H3/t15?,16-/m0/s1
InChIKeyMDOUSLTWXICCIK-LYKKTTPLSA-N
XLogP3.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-ol with MolForge

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Related Compounds

(2R,3S,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-tri(propan-2-yl)silyloxypentan-3-ol
CID 134863684
(2R,3R,4R)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-tri(propan-2-yl)silyloxypentan-3-ol
CID 134863685
(2R,3S,4S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-tri(propan-2-yl)silyloxypentan-3-ol
CID 134863689
(2R,3R,4R)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-tri(propan-2-yl)silyloxypentan-3-ol
CID 134863691
(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-(3-methoxyprop-1-ynyl)-3,5-dimethyloxan-2-ol
CID 134998827
4-n-Propyl-1-(6-trimethylsilylhex-5-ynyl) 2,6-dioxabicyclo[2.2.2]octane
CID 19373370
1-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3,6-trimethyloxan-2-yl]butan-2-ol
CID 71221216
(4S,6S)-2-(2,2-dimethyl-1,3-dioxan-4-yl)-2,4,6-trimethylundecan-5-ol
CID 140402761
(3S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-ol
CID 145783913
(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-1-trimethylsilylhept-6-yn-3-ol
CID 145783914
(3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptane-1,6-diol
CID 10319066
(5R,7S)-7-[(4S,5S)-2,2-ditert-butyl-5-ethyl-1,3,2-dioxasilinan-4-yl]-1,1-diethoxy-5-methyloct-2-yn-4-ol
CID 10983565

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-ol?
The IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-ol (CID 15549024) is 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-ol.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-ol?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-ol is CC1(C)OCC[C@@H](C(C)(C)C(O)CCCC#C[Si](C)(C)C)O1.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-ol?
The InChIKey is MDOUSLTWXICCIK-LYKKTTPLSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-17(2,16-12-13-20-18(3,4)21-16)15(19)11-9-8-10-14-22(5,6)7/h15-16,19H,8-9,11-13H2,1-7H3/t15?,16-/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-ol?
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-ol has a molecular weight of 326.55 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-ol is sourced from PubChem (CID 15549024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).