(1R,2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2-carbaldehyde

C16H30O3Si — CID 10590222

IUPAC(1R,2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2-carbaldehyde
SMILESCC1(C)[C@@H](C=O)[C@@]2(C)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O3Si/c1-14(2,3)20(7,8)19-12-9-13-16(6,18-13)11(10-17)15(12,4)5/h10-13H,9H2,1-8H3/t11-,12-,13+,16-/m1/s1
InChIKeyBRWSKRSTJPURAP-NFFDBFGFSA-N
MW298.50 g/mol
LogP3.78
Rot. Bonds3

About (1R,2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2-carbaldehyde

(1R,2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2-carbaldehyde (PubChem CID 10590222) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is (1R,2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2-carbaldehyde.

Molecular Properties

Compound Name(1R,2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2-carbaldehyde
PubChem CID10590222
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name(1R,2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2-carbaldehyde
SMILESCC1(C)[C@@H](C=O)[C@@]2(C)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O3Si/c1-14(2,3)20(7,8)19-12-9-13-16(6,18-13)11(10-17)15(12,4)5/h10-13H,9H2,1-8H3/t11-,12-,13+,16-/m1/s1
InChIKeyBRWSKRSTJPURAP-NFFDBFGFSA-N
XLogP3.78
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2-carbaldehyde?
The IUPAC name of (1R,2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2-carbaldehyde (CID 10590222) is (1R,2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2-carbaldehyde.
What is the SMILES notation for (1R,2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2-carbaldehyde?
The canonical SMILES for (1R,2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2-carbaldehyde is CC1(C)[C@@H](C=O)[C@@]2(C)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2-carbaldehyde?
The InChIKey is BRWSKRSTJPURAP-NFFDBFGFSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-14(2,3)20(7,8)19-12-9-13-16(6,18-13)11(10-17)15(12,4)5/h10-13H,9H2,1-8H3/t11-,12-,13+,16-/m1/s1.
What are the key properties of (1R,2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2-carbaldehyde?
(1R,2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2-carbaldehyde has a molecular weight of 298.50 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2-carbaldehyde is sourced from PubChem (CID 10590222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).