[(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutyl]methanol

C32H58O3Si — CID 134945581

IUPAC[(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutyl]methanol
SMILESCC(C)c1cc(C(C)C)c([C@H](C)O[C@H]2C[C@H](CO)[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1
InChIInChI=1S/C32H58O3Si/c1-19(2)26-14-28(20(3)4)32(29(15-26)21(5)6)25(13)35-31-16-27(17-33)30(31)18-34-36(22(7)8,23(9)10)24(11)12/h14-15,19-25,27,30-31,33H,16-18H2,1-13H3/t25-,27+,30+,31-/m0/s1
InChIKeyUCZLVWAIGDPDLD-FJXGDJEOSA-N
MW518.90 g/mol
LogP9.32
Rot. Bonds13

About [(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutyl]methanol

[(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutyl]methanol (PubChem CID 134945581) has the molecular formula C32H58O3Si and a molecular weight of 518.90 g/mol. Its IUPAC name is [(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutyl]methanol.

Molecular Properties

Compound Name[(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutyl]methanol
PubChem CID134945581
Molecular FormulaC32H58O3Si
Molecular Weight518.90 g/mol
Exact Mass518.42
IUPAC Name[(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutyl]methanol
SMILESCC(C)c1cc(C(C)C)c([C@H](C)O[C@H]2C[C@H](CO)[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1
InChIInChI=1S/C32H58O3Si/c1-19(2)26-14-28(20(3)4)32(29(15-26)21(5)6)25(13)35-31-16-27(17-33)30(31)18-34-36(22(7)8,23(9)10)24(11)12/h14-15,19-25,27,30-31,33H,16-18H2,1-13H3/t25-,27+,30+,31-/m0/s1
InChIKeyUCZLVWAIGDPDLD-FJXGDJEOSA-N
XLogP9.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.90
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutyl]methanol?
The IUPAC name of [(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutyl]methanol (CID 134945581) is [(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutyl]methanol.
What is the SMILES notation for [(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutyl]methanol?
The canonical SMILES for [(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutyl]methanol is CC(C)c1cc(C(C)C)c([C@H](C)O[C@H]2C[C@H](CO)[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1.
What is the InChIKey of [(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutyl]methanol?
The InChIKey is UCZLVWAIGDPDLD-FJXGDJEOSA-N. The full InChI is InChI=1S/C32H58O3Si/c1-19(2)26-14-28(20(3)4)32(29(15-26)21(5)6)25(13)35-31-16-27(17-33)30(31)18-34-36(22(7)8,23(9)10)24(11)12/h14-15,19-25,27,30-31,33H,16-18H2,1-13H3/t25-,27+,30+,31-/m0/s1.
What are the key properties of [(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutyl]methanol?
[(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutyl]methanol has a molecular weight of 518.90 g/mol, XLogP of 9.32, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutyl]methanol is sourced from PubChem (CID 134945581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).