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

C20H34O4Si — CID 102317650

IUPAC(1S)-1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-cyclohexylidene-1,3-dioxolan-4-yl]but-3-yn-1-ol
SMILESC#CC[C@H](O)[C@H]1OC(=C2CCCCC2)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O4Si/c1-7-11-16(21)18-17(14-22-25(5,6)20(2,3)4)23-19(24-18)15-12-9-8-10-13-15/h1,16-18,21H,8-14H2,2-6H3/t16-,17-,18+/m0/s1
InChIKeyAZIIJRMTKDFEST-OKZBNKHCSA-N
MW366.57 g/mol
LogP4.35
Rot. Bonds5

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

(1S)-1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-cyclohexylidene-1,3-dioxolan-4-yl]but-3-yn-1-ol (PubChem CID 102317650) has the molecular formula C20H34O4Si and a molecular weight of 366.57 g/mol. Its IUPAC name is (1S)-1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-cyclohexylidene-1,3-dioxolan-4-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-cyclohexylidene-1,3-dioxolan-4-yl]but-3-yn-1-ol
PubChem CID102317650
Molecular FormulaC20H34O4Si
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name(1S)-1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-cyclohexylidene-1,3-dioxolan-4-yl]but-3-yn-1-ol
SMILESC#CC[C@H](O)[C@H]1OC(=C2CCCCC2)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O4Si/c1-7-11-16(21)18-17(14-22-25(5,6)20(2,3)4)23-19(24-18)15-12-9-8-10-13-15/h1,16-18,21H,8-14H2,2-6H3/t16-,17-,18+/m0/s1
InChIKeyAZIIJRMTKDFEST-OKZBNKHCSA-N
XLogP4.35
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.35
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 (1S)-1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-cyclohexylidene-1,3-dioxolan-4-yl]but-3-yn-1-ol with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[[(1R,9S,10S)-8,11-dioxatricyclo[7.4.0.02,6]trideca-2(6),12-dien-10-yl]methoxy]-dimethylsilane
CID 101088950
(4R,5R)-4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-prop-2-enyl-1,3-dioxolan-2-one
CID 10780718
(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-ol
CID 20848710
(1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-46,47-bis(prop-2-ynoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,48,49-dodecol
CID 25197458
tert-butyl-dimethyl-(2-methyl-3-prop-2-ynylcyclohexen-1-yl)oxysilane
CID 12026901
tert-butyl-dimethyl-pent-4-yn-2-yloxysilane
CID 588048
[(2S,3R)-3-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxiran-2-yl]methanol
CID 56946449
[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]methanol
CID 67782499
(2S,3S,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-(1-phenylprop-2-ynoxy)oxolan-3-ol
CID 174923210
tert-butyl-[[(4S,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 11196521
(2R,3R,4R,5R)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]hexane-2,3,4,5-tetrol
CID 11486689
(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-2-methylcyclohexan-1-one
CID 162414307

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-cyclohexylidene-1,3-dioxolan-4-yl]but-3-yn-1-ol?
The IUPAC name of (1S)-1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-cyclohexylidene-1,3-dioxolan-4-yl]but-3-yn-1-ol (CID 102317650) is (1S)-1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-cyclohexylidene-1,3-dioxolan-4-yl]but-3-yn-1-ol.
What is the SMILES notation for (1S)-1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-cyclohexylidene-1,3-dioxolan-4-yl]but-3-yn-1-ol?
The canonical SMILES for (1S)-1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-cyclohexylidene-1,3-dioxolan-4-yl]but-3-yn-1-ol is C#CC[C@H](O)[C@H]1OC(=C2CCCCC2)O[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S)-1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-cyclohexylidene-1,3-dioxolan-4-yl]but-3-yn-1-ol?
The InChIKey is AZIIJRMTKDFEST-OKZBNKHCSA-N. The full InChI is InChI=1S/C20H34O4Si/c1-7-11-16(21)18-17(14-22-25(5,6)20(2,3)4)23-19(24-18)15-12-9-8-10-13-15/h1,16-18,21H,8-14H2,2-6H3/t16-,17-,18+/m0/s1.
What are the key properties of (1S)-1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-cyclohexylidene-1,3-dioxolan-4-yl]but-3-yn-1-ol?
(1S)-1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-cyclohexylidene-1,3-dioxolan-4-yl]but-3-yn-1-ol has a molecular weight of 366.57 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-cyclohexylidene-1,3-dioxolan-4-yl]but-3-yn-1-ol is sourced from PubChem (CID 102317650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).