(1R,2S,6R,7S,9R)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane-7-carbaldehyde

C13H20O5 — CID 138520974

IUPAC(1R,2S,6R,7S,9R)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane-7-carbaldehyde
SMILESCC1(C)O[C@H]2[C@H](O1)[C@@H](C=O)C[C@H]1OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H20O5/c1-12(2)15-8-5-7(6-14)9-11(10(8)17-12)18-13(3,4)16-9/h6-11H,5H2,1-4H3/t7-,8-,9-,10-,11+/m1/s1
InChIKeyDJXFVUPQPFSVAV-ILAIQSSSSA-N
MW256.30 g/mol
LogP1.25
Rot. Bonds1

About (1R,2S,6R,7S,9R)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane-7-carbaldehyde

(1R,2S,6R,7S,9R)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane-7-carbaldehyde (PubChem CID 138520974) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (1R,2S,6R,7S,9R)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane-7-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,6R,7S,9R)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane-7-carbaldehyde
PubChem CID138520974
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(1R,2S,6R,7S,9R)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane-7-carbaldehyde
SMILESCC1(C)O[C@H]2[C@H](O1)[C@@H](C=O)C[C@H]1OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H20O5/c1-12(2)15-8-5-7(6-14)9-11(10(8)17-12)18-13(3,4)16-9/h6-11H,5H2,1-4H3/t7-,8-,9-,10-,11+/m1/s1
InChIKeyDJXFVUPQPFSVAV-ILAIQSSSSA-N
XLogP1.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7S,9R)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane-7-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S,9R)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane-7-carbaldehyde?
The IUPAC name of (1R,2S,6R,7S,9R)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane-7-carbaldehyde (CID 138520974) is (1R,2S,6R,7S,9R)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane-7-carbaldehyde.
What is the SMILES notation for (1R,2S,6R,7S,9R)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane-7-carbaldehyde?
The canonical SMILES for (1R,2S,6R,7S,9R)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane-7-carbaldehyde is CC1(C)O[C@H]2[C@H](O1)[C@@H](C=O)C[C@H]1OC(C)(C)O[C@@H]21.
What is the InChIKey of (1R,2S,6R,7S,9R)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane-7-carbaldehyde?
The InChIKey is DJXFVUPQPFSVAV-ILAIQSSSSA-N. The full InChI is InChI=1S/C13H20O5/c1-12(2)15-8-5-7(6-14)9-11(10(8)17-12)18-13(3,4)16-9/h6-11H,5H2,1-4H3/t7-,8-,9-,10-,11+/m1/s1.
What are the key properties of (1R,2S,6R,7S,9R)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane-7-carbaldehyde?
(1R,2S,6R,7S,9R)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane-7-carbaldehyde has a molecular weight of 256.30 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,9R)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane-7-carbaldehyde is sourced from PubChem (CID 138520974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).