tert-butyl-[2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethanol

C36H70O6Si — CID 157318105

IUPACtert-butyl-[2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethanol
SMILESCC(C)C/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CCO.CC(C)C/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O3Si.C15H28O3/c1-16(2)12-11-13-17(3)19-18(23-21(7,8)24-19)14-15-22-25(9,10)20(4,5)6;1-11(2)7-6-8-12(3)14-13(9-10-16)17-15(4,5)18-14/h11,13,16-19H,12,14-15H2,1-10H3;6,8,11-14,16H,7,9-10H2,1-5H3/b13-11-;8-6-/t17?,18-,19+;12?,13-,14+/m00/s1
InChIKeyBDVPOITVKALGIH-IAHXBJGDSA-N
MW627.04 g/mol
LogP9.28
Rot. Bonds14

About tert-butyl-[2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethanol

tert-butyl-[2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethanol (PubChem CID 157318105) has the molecular formula C36H70O6Si and a molecular weight of 627.04 g/mol. Its IUPAC name is tert-butyl-[2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Nametert-butyl-[2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethanol
PubChem CID157318105
Molecular FormulaC36H70O6Si
Molecular Weight627.04 g/mol
Exact Mass626.49
IUPAC Nametert-butyl-[2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethanol
SMILESCC(C)C/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CCO.CC(C)C/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O3Si.C15H28O3/c1-16(2)12-11-13-17(3)19-18(23-21(7,8)24-19)14-15-22-25(9,10)20(4,5)6;1-11(2)7-6-8-12(3)14-13(9-10-16)17-15(4,5)18-14/h11,13,16-19H,12,14-15H2,1-10H3;6,8,11-14,16H,7,9-10H2,1-5H3/b13-11-;8-6-/t17?,18-,19+;12?,13-,14+/m00/s1
InChIKeyBDVPOITVKALGIH-IAHXBJGDSA-N
XLogP9.28
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.04
LogP ≤ 59.28
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of tert-butyl-[2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethanol (CID 157318105) is tert-butyl-[2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for tert-butyl-[2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for tert-butyl-[2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethanol is CC(C)C/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CCO.CC(C)C/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethanol?
The InChIKey is BDVPOITVKALGIH-IAHXBJGDSA-N. The full InChI is InChI=1S/C21H42O3Si.C15H28O3/c1-16(2)12-11-13-17(3)19-18(23-21(7,8)24-19)14-15-22-25(9,10)20(4,5)6;1-11(2)7-6-8-12(3)14-13(9-10-16)17-15(4,5)18-14/h11,13,16-19H,12,14-15H2,1-10H3;6,8,11-14,16H,7,9-10H2,1-5H3/b13-11-;8-6-/t17?,18-,19+;12?,13-,14+/m00/s1.
What are the key properties of tert-butyl-[2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethanol?
tert-butyl-[2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethanol has a molecular weight of 627.04 g/mol, XLogP of 9.28, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 157318105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).