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

C43H82O7Si2 — CID 158648246

IUPACtert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESC=CC[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.CC(/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CC=O
InChIInChI=1S/C22H42O3Si.C21H40O4Si/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;1-15(17(3)25-26(9,10)20(4,5)6)11-12-16(2)19-18(13-14-22)23-21(7,8)24-19/h12,14-20H,1,13H2,2-11H3;11-12,14-19H,13H2,1-10H3/b15-14-;12-11-/t16-,17?,18+,19+,20-;15-,16?,17+,18+,19-/m11/s1
InChIKeyIBFRIXYWUWZDKS-DZRILRSYSA-N
MW767.29 g/mol
LogP11.66
Rot. Bonds16

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

tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (PubChem CID 158648246) has the molecular formula C43H82O7Si2 and a molecular weight of 767.29 g/mol. Its IUPAC name is tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.

Molecular Properties

Compound Nametert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
PubChem CID158648246
Molecular FormulaC43H82O7Si2
Molecular Weight767.29 g/mol
Exact Mass766.56
IUPAC Nametert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESC=CC[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.CC(/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CC=O
InChIInChI=1S/C22H42O3Si.C21H40O4Si/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;1-15(17(3)25-26(9,10)20(4,5)6)11-12-16(2)19-18(13-14-22)23-21(7,8)24-19/h12,14-20H,1,13H2,2-11H3;11-12,14-19H,13H2,1-10H3/b15-14-;12-11-/t16-,17?,18+,19+,20-;15-,16?,17+,18+,19-/m11/s1
InChIKeyIBFRIXYWUWZDKS-DZRILRSYSA-N
XLogP11.66
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.29
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-prop-2-enyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The IUPAC name of tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (CID 158648246) is tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.
What is the SMILES notation for tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The canonical SMILES for tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is C=CC[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.CC(/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CC=O.
What is the InChIKey of tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The InChIKey is IBFRIXYWUWZDKS-DZRILRSYSA-N. The full InChI is InChI=1S/C22H42O3Si.C21H40O4Si/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;1-15(17(3)25-26(9,10)20(4,5)6)11-12-16(2)19-18(13-14-22)23-21(7,8)24-19/h12,14-20H,1,13H2,2-11H3;11-12,14-19H,13H2,1-10H3/b15-14-;12-11-/t16-,17?,18+,19+,20-;15-,16?,17+,18+,19-/m11/s1.
What are the key properties of tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde has a molecular weight of 767.29 g/mol, XLogP of 11.66, 16 rotatable bonds, 0 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-prop-2-enyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane;2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is sourced from PubChem (CID 158648246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).