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

C15H22O3 — CID 100974494

IUPAC(1R,4R,6R,9Z,11S,12S)-12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
SMILESC[C@]1(CO)[C@@H]2CC[C@@]3(C)O[C@@H]3CC/C(C=O)=C/[C@@H]21
InChIInChI=1S/C15H22O3/c1-14(9-17)11-5-6-15(2)13(18-15)4-3-10(8-16)7-12(11)14/h7-8,11-13,17H,3-6,9H2,1-2H3/b10-7-/t11-,12+,13-,14+,15-/m1/s1
InChIKeyAELSZYYNQJBBIG-OJUBKRKKSA-N
MW250.34 g/mol
LogP2.09
Rot. Bonds2

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

(1R,4R,6R,9Z,11S,12S)-12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde (PubChem CID 100974494) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,4R,6R,9Z,11S,12S)-12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde.

Molecular Properties

Compound Name(1R,4R,6R,9Z,11S,12S)-12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
PubChem CID100974494
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,4R,6R,9Z,11S,12S)-12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
SMILESC[C@]1(CO)[C@@H]2CC[C@@]3(C)O[C@@H]3CC/C(C=O)=C/[C@@H]21
InChIInChI=1S/C15H22O3/c1-14(9-17)11-5-6-15(2)13(18-15)4-3-10(8-16)7-12(11)14/h7-8,11-13,17H,3-6,9H2,1-2H3/b10-7-/t11-,12+,13-,14+,15-/m1/s1
InChIKeyAELSZYYNQJBBIG-OJUBKRKKSA-N
XLogP2.09
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4R,6R,9Z,11S,12S)-12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,6R,9Z,11S,12S)-12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde?
The IUPAC name of (1R,4R,6R,9Z,11S,12S)-12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde (CID 100974494) is (1R,4R,6R,9Z,11S,12S)-12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde.
What is the SMILES notation for (1R,4R,6R,9Z,11S,12S)-12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde?
The canonical SMILES for (1R,4R,6R,9Z,11S,12S)-12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde is C[C@]1(CO)[C@@H]2CC[C@@]3(C)O[C@@H]3CC/C(C=O)=C/[C@@H]21.
What is the InChIKey of (1R,4R,6R,9Z,11S,12S)-12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde?
The InChIKey is AELSZYYNQJBBIG-OJUBKRKKSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(9-17)11-5-6-15(2)13(18-15)4-3-10(8-16)7-12(11)14/h7-8,11-13,17H,3-6,9H2,1-2H3/b10-7-/t11-,12+,13-,14+,15-/m1/s1.
What are the key properties of (1R,4R,6R,9Z,11S,12S)-12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde?
(1R,4R,6R,9Z,11S,12S)-12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde has a molecular weight of 250.34 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6R,9Z,11S,12S)-12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde is sourced from PubChem (CID 100974494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).