tert-butyl-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methoxy]-dimethylsilane;methanol;[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methanol

C25H50O5Si — CID 164991036

IUPACtert-butyl-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methoxy]-dimethylsilane;methanol;[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methanol
SMILESC=C[C@H](OC)[C@@H]1CC[C@H]1CO.C=C[C@H](OC)[C@@H]1CC[C@H]1CO[Si](C)(C)C(C)(C)C.CO
InChIInChI=1S/C15H30O2Si.C9H16O2.CH4O/c1-8-14(16-5)13-10-9-12(13)11-17-18(6,7)15(2,3)4;1-3-9(11-2)8-5-4-7(8)6-10;1-2/h8,12-14H,1,9-11H2,2-7H3;3,7-10H,1,4-6H2,2H3;2H,1H3/t12-,13+,14-;7-,8+,9-;/m00./s1
InChIKeyGVWSNOUCMMXVLT-KSLGVBKKSA-N
MW458.76 g/mol
LogP5.05
Rot. Bonds10

About tert-butyl-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methoxy]-dimethylsilane;methanol;[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methanol

tert-butyl-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methoxy]-dimethylsilane;methanol;[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methanol (PubChem CID 164991036) has the molecular formula C25H50O5Si and a molecular weight of 458.76 g/mol. Its IUPAC name is tert-butyl-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methoxy]-dimethylsilane;methanol;[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methanol.

Molecular Properties

Compound Nametert-butyl-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methoxy]-dimethylsilane;methanol;[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methanol
PubChem CID164991036
Molecular FormulaC25H50O5Si
Molecular Weight458.76 g/mol
Exact Mass458.34
IUPAC Nametert-butyl-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methoxy]-dimethylsilane;methanol;[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methanol
SMILESC=C[C@H](OC)[C@@H]1CC[C@H]1CO.C=C[C@H](OC)[C@@H]1CC[C@H]1CO[Si](C)(C)C(C)(C)C.CO
InChIInChI=1S/C15H30O2Si.C9H16O2.CH4O/c1-8-14(16-5)13-10-9-12(13)11-17-18(6,7)15(2,3)4;1-3-9(11-2)8-5-4-7(8)6-10;1-2/h8,12-14H,1,9-11H2,2-7H3;3,7-10H,1,4-6H2,2H3;2H,1H3/t12-,13+,14-;7-,8+,9-;/m00./s1
InChIKeyGVWSNOUCMMXVLT-KSLGVBKKSA-N
XLogP5.05
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.76
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methoxy]-dimethylsilane;methanol;[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methanol?
The IUPAC name of tert-butyl-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methoxy]-dimethylsilane;methanol;[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methanol (CID 164991036) is tert-butyl-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methoxy]-dimethylsilane;methanol;[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methanol.
What is the SMILES notation for tert-butyl-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methoxy]-dimethylsilane;methanol;[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methanol?
The canonical SMILES for tert-butyl-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methoxy]-dimethylsilane;methanol;[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methanol is C=C[C@H](OC)[C@@H]1CC[C@H]1CO.C=C[C@H](OC)[C@@H]1CC[C@H]1CO[Si](C)(C)C(C)(C)C.CO.
What is the InChIKey of tert-butyl-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methoxy]-dimethylsilane;methanol;[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methanol?
The InChIKey is GVWSNOUCMMXVLT-KSLGVBKKSA-N. The full InChI is InChI=1S/C15H30O2Si.C9H16O2.CH4O/c1-8-14(16-5)13-10-9-12(13)11-17-18(6,7)15(2,3)4;1-3-9(11-2)8-5-4-7(8)6-10;1-2/h8,12-14H,1,9-11H2,2-7H3;3,7-10H,1,4-6H2,2H3;2H,1H3/t12-,13+,14-;7-,8+,9-;/m00./s1.
What are the key properties of tert-butyl-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methoxy]-dimethylsilane;methanol;[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methanol?
tert-butyl-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methoxy]-dimethylsilane;methanol;[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methanol has a molecular weight of 458.76 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methoxy]-dimethylsilane;methanol;[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methanol is sourced from PubChem (CID 164991036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).