(Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol

C21H40O6Si — CID 10788081

IUPAC(Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESCC1(C)O[C@H]([C@@H](CO[Si](C)(C)C(C)(C)C)OC2CCCCO2)[C@H](/C=C\CO)O1
InChIInChI=1S/C21H40O6Si/c1-20(2,3)28(6,7)24-15-17(25-18-12-8-9-14-23-18)19-16(11-10-13-22)26-21(4,5)27-19/h10-11,16-19,22H,8-9,12-15H2,1-7H3/b11-10-/t16-,17+,18?,19-/m0/s1
InChIKeyZXLKHOYHXHOIDH-DFQAOHJFSA-N
MW416.63 g/mol
LogP3.99
Rot. Bonds8

About (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol

(Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (PubChem CID 10788081) has the molecular formula C21H40O6Si and a molecular weight of 416.63 g/mol. Its IUPAC name is (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
PubChem CID10788081
Molecular FormulaC21H40O6Si
Molecular Weight416.63 g/mol
Exact Mass416.26
IUPAC Name(Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESCC1(C)O[C@H]([C@@H](CO[Si](C)(C)C(C)(C)C)OC2CCCCO2)[C@H](/C=C\CO)O1
InChIInChI=1S/C21H40O6Si/c1-20(2,3)28(6,7)24-15-17(25-18-12-8-9-14-23-18)19-16(11-10-13-22)26-21(4,5)27-19/h10-11,16-19,22H,8-9,12-15H2,1-7H3/b11-10-/t16-,17+,18?,19-/m0/s1
InChIKeyZXLKHOYHXHOIDH-DFQAOHJFSA-N
XLogP3.99
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4s,5s,6r,2z)-6,7-Bis[(t-butyldimethyl-silyl)oxy]-4,5-(isopropylidenedioxy)hept-2-en-1-ol
CID 56600291
(4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-prop-1-enyl]oxolane-2,4-diol
CID 134831987
(E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 134887319
(E,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-7-(oxan-2-yloxy)hept-5-en-2-ol
CID 42631871
(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]ethanol
CID 10426794
(2R,3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(1,3-dioxolan-2-ylmethyl)-3,6-dihydro-2H-pyran-3-ol
CID 59027009
tert-butyl-[[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]methoxy]-dimethylsilane
CID 59027020
(Z,1S)-1-[(4S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-en-1-ol
CID 59100012
(E,1S)-1-[(4S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-en-1-ol
CID 59100052
tert-butyl-[[6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]methoxy]-dimethylsilane
CID 68707768
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(1,3-dioxolan-2-ylmethyl)-3,6-dihydro-2H-pyran-3-ol
CID 68710889
(1S)-1-[(4S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-en-1-ol
CID 91128689

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The IUPAC name of (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (CID 10788081) is (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.
What is the SMILES notation for (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The canonical SMILES for (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is CC1(C)O[C@H]([C@@H](CO[Si](C)(C)C(C)(C)C)OC2CCCCO2)[C@H](/C=C\CO)O1.
What is the InChIKey of (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The InChIKey is ZXLKHOYHXHOIDH-DFQAOHJFSA-N. The full InChI is InChI=1S/C21H40O6Si/c1-20(2,3)28(6,7)24-15-17(25-18-12-8-9-14-23-18)19-16(11-10-13-22)26-21(4,5)27-19/h10-11,16-19,22H,8-9,12-15H2,1-7H3/b11-10-/t16-,17+,18?,19-/m0/s1.
What are the key properties of (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
(Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol has a molecular weight of 416.63 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is sourced from PubChem (CID 10788081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).