(1R,4R,6R,9E,11S)-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-4,9-dicarbaldehyde

C15H20O3 — CID 46939891

IUPAC(1R,4R,6R,9E,11S)-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-4,9-dicarbaldehyde
SMILESCC1(C)[C@@H]2CC[C@@]3(C=O)O[C@@H]3CC/C(C=O)=C\[C@@H]21
InChIInChI=1S/C15H20O3/c1-14(2)11-5-6-15(9-17)13(18-15)4-3-10(8-16)7-12(11)14/h7-9,11-13H,3-6H2,1-2H3/b10-7+/t11-,12+,13-,15+/m1/s1
InChIKeyUOBZWMPWXPIGBV-MKGHMRODSA-N
MW248.32 g/mol
LogP2.29
Rot. Bonds2

About (1R,4R,6R,9E,11S)-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-4,9-dicarbaldehyde

(1R,4R,6R,9E,11S)-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-4,9-dicarbaldehyde (PubChem CID 46939891) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,4R,6R,9E,11S)-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-4,9-dicarbaldehyde.

Molecular Properties

Compound Name(1R,4R,6R,9E,11S)-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-4,9-dicarbaldehyde
PubChem CID46939891
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R,4R,6R,9E,11S)-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-4,9-dicarbaldehyde
SMILESCC1(C)[C@@H]2CC[C@@]3(C=O)O[C@@H]3CC/C(C=O)=C\[C@@H]21
InChIInChI=1S/C15H20O3/c1-14(2)11-5-6-15(9-17)13(18-15)4-3-10(8-16)7-12(11)14/h7-9,11-13H,3-6H2,1-2H3/b10-7+/t11-,12+,13-,15+/m1/s1
InChIKeyUOBZWMPWXPIGBV-MKGHMRODSA-N
XLogP2.29
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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,4R,6R,9E,11S)-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-4,9-dicarbaldehyde?
The IUPAC name of (1R,4R,6R,9E,11S)-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-4,9-dicarbaldehyde (CID 46939891) is (1R,4R,6R,9E,11S)-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-4,9-dicarbaldehyde.
What is the SMILES notation for (1R,4R,6R,9E,11S)-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-4,9-dicarbaldehyde?
The canonical SMILES for (1R,4R,6R,9E,11S)-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-4,9-dicarbaldehyde is CC1(C)[C@@H]2CC[C@@]3(C=O)O[C@@H]3CC/C(C=O)=C\[C@@H]21.
What is the InChIKey of (1R,4R,6R,9E,11S)-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-4,9-dicarbaldehyde?
The InChIKey is UOBZWMPWXPIGBV-MKGHMRODSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2)11-5-6-15(9-17)13(18-15)4-3-10(8-16)7-12(11)14/h7-9,11-13H,3-6H2,1-2H3/b10-7+/t11-,12+,13-,15+/m1/s1.
What are the key properties of (1R,4R,6R,9E,11S)-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-4,9-dicarbaldehyde?
(1R,4R,6R,9E,11S)-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-4,9-dicarbaldehyde has a molecular weight of 248.32 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6R,9E,11S)-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-4,9-dicarbaldehyde is sourced from PubChem (CID 46939891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).