4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-6-carbaldehyde

C12H18O6 — CID 540097

IUPAC4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-6-carbaldehyde
SMILESCC1(C)OC2COC3(C=O)OC(C)(C)OC3C2O1
InChIInChI=1S/C12H18O6/c1-10(2)15-7-5-14-12(6-13)9(8(7)16-10)17-11(3,4)18-12/h6-9H,5H2,1-4H3
InChIKeyXQSPEQZXOJOPSF-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.58
Rot. Bonds1

About 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-6-carbaldehyde

4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-6-carbaldehyde (PubChem CID 540097) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-6-carbaldehyde.

Molecular Properties

Compound Name4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-6-carbaldehyde
PubChem CID540097
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-6-carbaldehyde
SMILESCC1(C)OC2COC3(C=O)OC(C)(C)OC3C2O1
InChIInChI=1S/C12H18O6/c1-10(2)15-7-5-14-12(6-13)9(8(7)16-10)17-11(3,4)18-12/h6-9H,5H2,1-4H3
InChIKeyXQSPEQZXOJOPSF-UHFFFAOYSA-N
XLogP0.58
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-6-carbaldehyde?
The IUPAC name of 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-6-carbaldehyde (CID 540097) is 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-6-carbaldehyde.
What is the SMILES notation for 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-6-carbaldehyde?
The canonical SMILES for 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-6-carbaldehyde is CC1(C)OC2COC3(C=O)OC(C)(C)OC3C2O1.
What is the InChIKey of 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-6-carbaldehyde?
The InChIKey is XQSPEQZXOJOPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-10(2)15-7-5-14-12(6-13)9(8(7)16-10)17-11(3,4)18-12/h6-9H,5H2,1-4H3.
What are the key properties of 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-6-carbaldehyde?
4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-6-carbaldehyde has a molecular weight of 258.27 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-6-carbaldehyde is sourced from PubChem (CID 540097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).