tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane

C29H48O4Si — CID 11443195

IUPACtert-butyl-[(2R,6E,8E)-9-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane
SMILESC[C@H](CCC/C=C/C=C/[C@H]1C[C@H](COCc2ccccc2)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H48O4Si/c1-24(33-34(7,8)28(2,3)4)17-13-10-9-11-16-20-26-21-27(32-29(5,6)31-26)23-30-22-25-18-14-12-15-19-25/h9,11-12,14-16,18-20,24,26-27H,10,13,17,21-23H2,1-8H3/b11-9+,20-16+/t24-,26+,27-/m1/s1
InChIKeySBKGUFMVWBCZPM-NTSHEHJESA-N
MW488.79 g/mol
LogP7.81
Rot. Bonds12

About tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane

tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane (PubChem CID 11443195) has the molecular formula C29H48O4Si and a molecular weight of 488.79 g/mol. Its IUPAC name is tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,6E,8E)-9-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane
PubChem CID11443195
Molecular FormulaC29H48O4Si
Molecular Weight488.79 g/mol
Exact Mass488.33
IUPAC Nametert-butyl-[(2R,6E,8E)-9-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane
SMILESC[C@H](CCC/C=C/C=C/[C@H]1C[C@H](COCc2ccccc2)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H48O4Si/c1-24(33-34(7,8)28(2,3)4)17-13-10-9-11-16-20-26-21-27(32-29(5,6)31-26)23-30-22-25-18-14-12-15-19-25/h9,11-12,14-16,18-20,24,26-27H,10,13,17,21-23H2,1-8H3/b11-9+,20-16+/t24-,26+,27-/m1/s1
InChIKeySBKGUFMVWBCZPM-NTSHEHJESA-N
XLogP7.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.79
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane (CID 11443195) is tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane is C[C@H](CCC/C=C/C=C/[C@H]1C[C@H](COCc2ccccc2)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane?
The InChIKey is SBKGUFMVWBCZPM-NTSHEHJESA-N. The full InChI is InChI=1S/C29H48O4Si/c1-24(33-34(7,8)28(2,3)4)17-13-10-9-11-16-20-26-21-27(32-29(5,6)31-26)23-30-22-25-18-14-12-15-19-25/h9,11-12,14-16,18-20,24,26-27H,10,13,17,21-23H2,1-8H3/b11-9+,20-16+/t24-,26+,27-/m1/s1.
What are the key properties of tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane?
tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane has a molecular weight of 488.79 g/mol, XLogP of 7.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,6E,8E)-9-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 11443195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).