2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde

C15H28O5Si — CID 11130902

IUPAC2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde
SMILESCC1(C)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)O[C@@H](CC=O)[C@@H]2O1
InChIInChI=1S/C15H28O5Si/c1-14(2,3)21(6,7)20-13-12-11(10(17-13)8-9-16)18-15(4,5)19-12/h9-13H,8H2,1-7H3/t10-,11-,12-,13+/m0/s1
InChIKeyROFWUXLMMUIFRK-ZDEQEGDKSA-N
MW316.47 g/mol
LogP2.84
Rot. Bonds4

About 2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde

2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde (PubChem CID 11130902) has the molecular formula C15H28O5Si and a molecular weight of 316.47 g/mol. Its IUPAC name is 2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde
PubChem CID11130902
Molecular FormulaC15H28O5Si
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde
SMILESCC1(C)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)O[C@@H](CC=O)[C@@H]2O1
InChIInChI=1S/C15H28O5Si/c1-14(2,3)21(6,7)20-13-12-11(10(17-13)8-9-16)18-15(4,5)19-12/h9-13H,8H2,1-7H3/t10-,11-,12-,13+/m0/s1
InChIKeyROFWUXLMMUIFRK-ZDEQEGDKSA-N
XLogP2.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde?
The IUPAC name of 2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde (CID 11130902) is 2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde.
What is the SMILES notation for 2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde?
The canonical SMILES for 2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde is CC1(C)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)O[C@@H](CC=O)[C@@H]2O1.
What is the InChIKey of 2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde?
The InChIKey is ROFWUXLMMUIFRK-ZDEQEGDKSA-N. The full InChI is InChI=1S/C15H28O5Si/c1-14(2,3)21(6,7)20-13-12-11(10(17-13)8-9-16)18-15(4,5)19-12/h9-13H,8H2,1-7H3/t10-,11-,12-,13+/m0/s1.
What are the key properties of 2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde?
2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde has a molecular weight of 316.47 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde is sourced from PubChem (CID 11130902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).