tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol

C43H86O7Si2 — CID 158085664

IUPACtert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol
SMILESCCC[C@@H]1OC(C)(C)O[C@@H]1C(C)/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C.CCC[C@@H]1OC(C)(C)O[C@@H]1C(O)/C=C\C(C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O3Si.C21H42O4Si/c1-12-13-19-20(24-22(8,9)23-19)17(3)15-14-16(2)18(4)25-26(10,11)21(5,6)7;1-11-12-18-19(24-21(7,8)23-18)17(22)14-13-15(2)16(3)25-26(9,10)20(4,5)6/h14-20H,12-13H2,1-11H3;13-19,22H,11-12H2,1-10H3/b15-14-;14-13-/t16-,17?,18+,19+,20-;15?,16-,17?,18-,19+/m10/s1
InChIKeyFNMDRZIPPSTFDS-ATDDRVPQSA-N
MW771.33 g/mol
LogP11.82
Rot. Bonds16

About tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol

tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol (PubChem CID 158085664) has the molecular formula C43H86O7Si2 and a molecular weight of 771.33 g/mol. Its IUPAC name is tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol.

Molecular Properties

Compound Nametert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol
PubChem CID158085664
Molecular FormulaC43H86O7Si2
Molecular Weight771.33 g/mol
Exact Mass770.59
IUPAC Nametert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol
SMILESCCC[C@@H]1OC(C)(C)O[C@@H]1C(C)/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C.CCC[C@@H]1OC(C)(C)O[C@@H]1C(O)/C=C\C(C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O3Si.C21H42O4Si/c1-12-13-19-20(24-22(8,9)23-19)17(3)15-14-16(2)18(4)25-26(10,11)21(5,6)7;1-11-12-18-19(24-21(7,8)23-18)17(22)14-13-15(2)16(3)25-26(9,10)20(4,5)6/h14-20H,12-13H2,1-11H3;13-19,22H,11-12H2,1-10H3/b15-14-;14-13-/t16-,17?,18+,19+,20-;15?,16-,17?,18-,19+/m10/s1
InChIKeyFNMDRZIPPSTFDS-ATDDRVPQSA-N
XLogP11.82
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.33
LogP ≤ 511.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol?
The IUPAC name of tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol (CID 158085664) is tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol.
What is the SMILES notation for tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol?
The canonical SMILES for tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol is CCC[C@@H]1OC(C)(C)O[C@@H]1C(C)/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C.CCC[C@@H]1OC(C)(C)O[C@@H]1C(O)/C=C\C(C)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol?
The InChIKey is FNMDRZIPPSTFDS-ATDDRVPQSA-N. The full InChI is InChI=1S/C22H44O3Si.C21H42O4Si/c1-12-13-19-20(24-22(8,9)23-19)17(3)15-14-16(2)18(4)25-26(10,11)21(5,6)7;1-11-12-18-19(24-21(7,8)23-18)17(22)14-13-15(2)16(3)25-26(9,10)20(4,5)6/h14-20H,12-13H2,1-11H3;13-19,22H,11-12H2,1-10H3/b15-14-;14-13-/t16-,17?,18+,19+,20-;15?,16-,17?,18-,19+/m10/s1.
What are the key properties of tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol?
tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol has a molecular weight of 771.33 g/mol, XLogP of 11.82, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol is sourced from PubChem (CID 158085664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).