1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol

C19H36O4Si — CID 102201983

IUPAC1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol
SMILESCCCCC(O)C#C[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O4Si/c1-9-10-11-15(20)12-13-16-17(23-19(5,6)22-16)14-21-24(7,8)18(2,3)4/h15-17,20H,9-11,14H2,1-8H3/t15?,16-,17-/m0/s1
InChIKeyFVKHHWLNESBGJS-BSOSBYQFSA-N
MW356.58 g/mol
LogP4.08
Rot. Bonds6

About 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol

1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol (PubChem CID 102201983) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol.

Molecular Properties

Compound Name1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol
PubChem CID102201983
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Name1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol
SMILESCCCCC(O)C#C[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O4Si/c1-9-10-11-15(20)12-13-16-17(23-19(5,6)22-16)14-21-24(7,8)18(2,3)4/h15-17,20H,9-11,14H2,1-8H3/t15?,16-,17-/m0/s1
InChIKeyFVKHHWLNESBGJS-BSOSBYQFSA-N
XLogP4.08
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol
CID 11317993
(3aR,4R,11R,11aR)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,7,8,11,11a-hexahydrocyclodeca[d][1,3]dioxole-7,8-diol
CID 11329457
(1R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-7-tri(propan-2-yl)silyloxyhept-2-yn-1-ol
CID 11463690
(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol
CID 71523919
[(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-yl] acetate
CID 102201982
[(2S,3R,5R,6R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol
CID 102276240
(2S)-5-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol
CID 134841833
(2S)-5-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol
CID 134841997
tert-butyl-[(1S)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynoxy]-dimethylsilane
CID 134880352
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol
CID 134931236
[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 135021412
1-Cyclopropyl-6-(2-methyl-1,3-dioxolan-2-yl)-4-trimethylsilylhex-2-yn-1-ol
CID 166442913

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol?
The IUPAC name of 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol (CID 102201983) is 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol.
What is the SMILES notation for 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol?
The canonical SMILES for 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol is CCCCC(O)C#C[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol?
The InChIKey is FVKHHWLNESBGJS-BSOSBYQFSA-N. The full InChI is InChI=1S/C19H36O4Si/c1-9-10-11-15(20)12-13-16-17(23-19(5,6)22-16)14-21-24(7,8)18(2,3)4/h15-17,20H,9-11,14H2,1-8H3/t15?,16-,17-/m0/s1.
What are the key properties of 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol?
1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol has a molecular weight of 356.58 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol is sourced from PubChem (CID 102201983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).