(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxabicyclo[3.1.0]hex-2-ene-2-carbaldehyde

C20H38O4Si2 — CID 11732084

IUPAC(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxabicyclo[3.1.0]hex-2-ene-2-carbaldehyde
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)C=C(C=O)[C@H]2O[C@H]21
InChIInChI=1S/C20H38O4Si2/c1-14(23-25(8,9)18(2,3)4)20(24-26(10,11)19(5,6)7)12-15(13-21)16-17(20)22-16/h12-14,16-17H,1-11H3/t14-,16+,17+,20+/m0/s1
InChIKeyVVVZEDUGCFEBBO-CNVJLJKISA-N
MW398.69 g/mol
LogP5.06
Rot. Bonds6

About (1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxabicyclo[3.1.0]hex-2-ene-2-carbaldehyde

(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxabicyclo[3.1.0]hex-2-ene-2-carbaldehyde (PubChem CID 11732084) has the molecular formula C20H38O4Si2 and a molecular weight of 398.69 g/mol. Its IUPAC name is (1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxabicyclo[3.1.0]hex-2-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxabicyclo[3.1.0]hex-2-ene-2-carbaldehyde
PubChem CID11732084
Molecular FormulaC20H38O4Si2
Molecular Weight398.69 g/mol
Exact Mass398.23
IUPAC Name(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxabicyclo[3.1.0]hex-2-ene-2-carbaldehyde
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)C=C(C=O)[C@H]2O[C@H]21
InChIInChI=1S/C20H38O4Si2/c1-14(23-25(8,9)18(2,3)4)20(24-26(10,11)19(5,6)7)12-15(13-21)16-17(20)22-16/h12-14,16-17H,1-11H3/t14-,16+,17+,20+/m0/s1
InChIKeyVVVZEDUGCFEBBO-CNVJLJKISA-N
XLogP5.06
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.69
LogP ≤ 55.06
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxabicyclo[3.1.0]hex-2-ene-2-carbaldehyde?
The IUPAC name of (1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxabicyclo[3.1.0]hex-2-ene-2-carbaldehyde (CID 11732084) is (1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxabicyclo[3.1.0]hex-2-ene-2-carbaldehyde.
What is the SMILES notation for (1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxabicyclo[3.1.0]hex-2-ene-2-carbaldehyde?
The canonical SMILES for (1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxabicyclo[3.1.0]hex-2-ene-2-carbaldehyde is C[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)C=C(C=O)[C@H]2O[C@H]21.
What is the InChIKey of (1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxabicyclo[3.1.0]hex-2-ene-2-carbaldehyde?
The InChIKey is VVVZEDUGCFEBBO-CNVJLJKISA-N. The full InChI is InChI=1S/C20H38O4Si2/c1-14(23-25(8,9)18(2,3)4)20(24-26(10,11)19(5,6)7)12-15(13-21)16-17(20)22-16/h12-14,16-17H,1-11H3/t14-,16+,17+,20+/m0/s1.
What are the key properties of (1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxabicyclo[3.1.0]hex-2-ene-2-carbaldehyde?
(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxabicyclo[3.1.0]hex-2-ene-2-carbaldehyde has a molecular weight of 398.69 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxabicyclo[3.1.0]hex-2-ene-2-carbaldehyde is sourced from PubChem (CID 11732084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).