[(2R,3R,4S,6R)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-[(Z)-3-iodobut-2-enyl]-4-(methoxymethoxy)oxan-3-yl]oxy-triethylsilane

C24H45IO6Si — CID 101254339

IUPAC[(2R,3R,4S,6R)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-[(Z)-3-iodobut-2-enyl]-4-(methoxymethoxy)oxan-3-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](OCOC)C[C@@H](CC2COC(C)(C)OC2)O[C@@H]1C/C=C(/C)I
InChIInChI=1S/C24H45IO6Si/c1-8-32(9-2,10-3)31-23-21(12-11-18(4)25)30-20(14-22(23)27-17-26-7)13-19-15-28-24(5,6)29-16-19/h11,19-23H,8-10,12-17H2,1-7H3/b18-11-/t20-,21-,22+,23-/m1/s1
InChIKeyDZAPWLBIMXMADX-RAPIHWCCSA-N
MW584.61 g/mol
LogP6.04
Rot. Bonds12

About [(2R,3R,4S,6R)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-[(Z)-3-iodobut-2-enyl]-4-(methoxymethoxy)oxan-3-yl]oxy-triethylsilane

[(2R,3R,4S,6R)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-[(Z)-3-iodobut-2-enyl]-4-(methoxymethoxy)oxan-3-yl]oxy-triethylsilane (PubChem CID 101254339) has the molecular formula C24H45IO6Si and a molecular weight of 584.61 g/mol. Its IUPAC name is [(2R,3R,4S,6R)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-[(Z)-3-iodobut-2-enyl]-4-(methoxymethoxy)oxan-3-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(2R,3R,4S,6R)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-[(Z)-3-iodobut-2-enyl]-4-(methoxymethoxy)oxan-3-yl]oxy-triethylsilane
PubChem CID101254339
Molecular FormulaC24H45IO6Si
Molecular Weight584.61 g/mol
Exact Mass584.20
IUPAC Name[(2R,3R,4S,6R)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-[(Z)-3-iodobut-2-enyl]-4-(methoxymethoxy)oxan-3-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](OCOC)C[C@@H](CC2COC(C)(C)OC2)O[C@@H]1C/C=C(/C)I
InChIInChI=1S/C24H45IO6Si/c1-8-32(9-2,10-3)31-23-21(12-11-18(4)25)30-20(14-22(23)27-17-26-7)13-19-15-28-24(5,6)29-16-19/h11,19-23H,8-10,12-17H2,1-7H3/b18-11-/t20-,21-,22+,23-/m1/s1
InChIKeyDZAPWLBIMXMADX-RAPIHWCCSA-N
XLogP6.04
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.61
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6R)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-[(Z)-3-iodobut-2-enyl]-4-(methoxymethoxy)oxan-3-yl]oxy-triethylsilane?
The IUPAC name of [(2R,3R,4S,6R)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-[(Z)-3-iodobut-2-enyl]-4-(methoxymethoxy)oxan-3-yl]oxy-triethylsilane (CID 101254339) is [(2R,3R,4S,6R)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-[(Z)-3-iodobut-2-enyl]-4-(methoxymethoxy)oxan-3-yl]oxy-triethylsilane.
What is the SMILES notation for [(2R,3R,4S,6R)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-[(Z)-3-iodobut-2-enyl]-4-(methoxymethoxy)oxan-3-yl]oxy-triethylsilane?
The canonical SMILES for [(2R,3R,4S,6R)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-[(Z)-3-iodobut-2-enyl]-4-(methoxymethoxy)oxan-3-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]1[C@@H](OCOC)C[C@@H](CC2COC(C)(C)OC2)O[C@@H]1C/C=C(/C)I.
What is the InChIKey of [(2R,3R,4S,6R)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-[(Z)-3-iodobut-2-enyl]-4-(methoxymethoxy)oxan-3-yl]oxy-triethylsilane?
The InChIKey is DZAPWLBIMXMADX-RAPIHWCCSA-N. The full InChI is InChI=1S/C24H45IO6Si/c1-8-32(9-2,10-3)31-23-21(12-11-18(4)25)30-20(14-22(23)27-17-26-7)13-19-15-28-24(5,6)29-16-19/h11,19-23H,8-10,12-17H2,1-7H3/b18-11-/t20-,21-,22+,23-/m1/s1.
What are the key properties of [(2R,3R,4S,6R)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-[(Z)-3-iodobut-2-enyl]-4-(methoxymethoxy)oxan-3-yl]oxy-triethylsilane?
[(2R,3R,4S,6R)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-[(Z)-3-iodobut-2-enyl]-4-(methoxymethoxy)oxan-3-yl]oxy-triethylsilane has a molecular weight of 584.61 g/mol, XLogP of 6.04, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,6R)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-[(Z)-3-iodobut-2-enyl]-4-(methoxymethoxy)oxan-3-yl]oxy-triethylsilane is sourced from PubChem (CID 101254339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).