(1S,4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)ethyl]cyclobut-2-ene-1-carbaldehyde

C16H28O4Si — CID 134942570

IUPAC(1S,4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)ethyl]cyclobut-2-ene-1-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC1OCCO1)[C@@H]1C=C[C@@H]1C=O
InChIInChI=1S/C16H28O4Si/c1-16(2,3)21(4,5)20-14(10-15-18-8-9-19-15)13-7-6-12(13)11-17/h6-7,11-15H,8-10H2,1-5H3/t12-,13-,14+/m1/s1
InChIKeyZCTICWXOXINXLY-MCIONIFRSA-N
MW312.48 g/mol
LogP3.14
Rot. Bonds6

About (1S,4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)ethyl]cyclobut-2-ene-1-carbaldehyde

(1S,4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)ethyl]cyclobut-2-ene-1-carbaldehyde (PubChem CID 134942570) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is (1S,4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)ethyl]cyclobut-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)ethyl]cyclobut-2-ene-1-carbaldehyde
PubChem CID134942570
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name(1S,4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)ethyl]cyclobut-2-ene-1-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC1OCCO1)[C@@H]1C=C[C@@H]1C=O
InChIInChI=1S/C16H28O4Si/c1-16(2,3)21(4,5)20-14(10-15-18-8-9-19-15)13-7-6-12(13)11-17/h6-7,11-15H,8-10H2,1-5H3/t12-,13-,14+/m1/s1
InChIKeyZCTICWXOXINXLY-MCIONIFRSA-N
XLogP3.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1S,4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)ethyl]cyclobut-2-ene-1-carbaldehyde?
The IUPAC name of (1S,4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)ethyl]cyclobut-2-ene-1-carbaldehyde (CID 134942570) is (1S,4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)ethyl]cyclobut-2-ene-1-carbaldehyde.
What is the SMILES notation for (1S,4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)ethyl]cyclobut-2-ene-1-carbaldehyde?
The canonical SMILES for (1S,4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)ethyl]cyclobut-2-ene-1-carbaldehyde is CC(C)(C)[Si](C)(C)O[C@@H](CC1OCCO1)[C@@H]1C=C[C@@H]1C=O.
What is the InChIKey of (1S,4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)ethyl]cyclobut-2-ene-1-carbaldehyde?
The InChIKey is ZCTICWXOXINXLY-MCIONIFRSA-N. The full InChI is InChI=1S/C16H28O4Si/c1-16(2,3)21(4,5)20-14(10-15-18-8-9-19-15)13-7-6-12(13)11-17/h6-7,11-15H,8-10H2,1-5H3/t12-,13-,14+/m1/s1.
What are the key properties of (1S,4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)ethyl]cyclobut-2-ene-1-carbaldehyde?
(1S,4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)ethyl]cyclobut-2-ene-1-carbaldehyde has a molecular weight of 312.48 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)ethyl]cyclobut-2-ene-1-carbaldehyde is sourced from PubChem (CID 134942570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).