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

C32H56O3Si — CID 134945559

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

(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutane-1-carbaldehyde (PubChem CID 134945559) has the molecular formula C32H56O3Si and a molecular weight of 516.88 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]cyclobutane-1-carbaldehyde.

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]cyclobutane-1-carbaldehyde
• PubChem CID: 134945559
• Molecular Formula: C32H56O3Si
• Molecular Weight: 516.88 g/mol
• Exact Mass: 516.40
• IUPAC Name: (1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutane-1-carbaldehyde
• SMILES: CC(C)c1cc(C(C)C)c([C@H](C)O[C@H]2C[C@H](C=O)[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1
• InChI: InChI=1S/C32H56O3Si/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/h14-15,17,19-25,27,30-31H,16,18H2,1-13H3/t25-,27+,30+,31-/m0/s1
• InChIKey: QPCRDZOOLRUNNO-FJXGDJEOSA-N
• XLogP: 9.53
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.88
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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]cyclobutane-1-carbaldehyde?

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]cyclobutane-1-carbaldehyde (CID 134945559) is (1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutane-1-carbaldehyde.

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]cyclobutane-1-carbaldehyde?

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]cyclobutane-1-carbaldehyde is CC(C)c1cc(C(C)C)c([C@H](C)O[C@H]2C[C@H](C=O)[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]cyclobutane-1-carbaldehyde?

The InChIKey is QPCRDZOOLRUNNO-FJXGDJEOSA-N. The full InChI is InChI=1S/C32H56O3Si/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/h14-15,17,19-25,27,30-31H,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]cyclobutane-1-carbaldehyde?

(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutane-1-carbaldehyde has a molecular weight of 516.88 g/mol, XLogP of 9.53, 13 rotatable bonds, 0 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]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 134945559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).