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

C19H36O4Si — CID 71523919

IUPAC(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol
SMILESCCCC[C@H](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-ULQDDVLXSA-N
MW356.58 g/mol
LogP4.08
Rot. Bonds6

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

(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol (PubChem CID 71523919) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is (3S)-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 Name(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol
PubChem CID71523919
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Name(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol
SMILESCCCC[C@H](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-ULQDDVLXSA-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'}

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

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Launch Full Analysis

Related Compounds

tert-butyl-[[(4S,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 11196521
tert-butyl-[[(4S,5R)-2,2-dimethyl-5-non-2-ynyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 11089942
2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 138967635
tert-butyl-[[(4R,5S)-2,2-dimethyl-5-pent-1-ynyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane
CID 101378354
tert-butyl-[[(4S,6S)-6-butyl-2,2-dimethyl-1,3-dioxan-4-yl]methoxy]-dimethylsilane
CID 101195176
1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 11471775
tert-butyl-[[(4R,5R)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 56600497
(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14283028
(S)-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 101493912
tert-butyl-[[(4R,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 53360059
[(2R,3S)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methanol
CID 10853033
ethyl (4R)-4-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate
CID 11153039

Frequently Asked Questions

What is the IUPAC name of (3S)-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 (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) is (3S)-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 (3S)-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 (3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol is CCCC[C@H](O)C#C[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S)-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-ULQDDVLXSA-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 (3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol?
(3S)-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 (3S)-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 71523919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).