(1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde

C15H22O2 — CID 162992712

IUPAC(1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde
SMILESC/C1=C\CC(C)(C)/C=C/C[C@@]2(C=O)O[C@@H]2CC1
InChIInChI=1S/C15H22O2/c1-12-5-6-13-15(11-16,17-13)9-4-8-14(2,3)10-7-12/h4,7-8,11,13H,5-6,9-10H2,1-3H3/b8-4+,12-7+/t13-,15+/m1/s1
InChIKeyVVWHSNOLOHXZLS-NLWJVXMGSA-N
MW234.34 g/mol
LogP3.43
Rot. Bonds1

About (1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde

(1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde (PubChem CID 162992712) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde
PubChem CID162992712
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde
SMILESC/C1=C\CC(C)(C)/C=C/C[C@@]2(C=O)O[C@@H]2CC1
InChIInChI=1S/C15H22O2/c1-12-5-6-13-15(11-16,17-13)9-4-8-14(2,3)10-7-12/h4,7-8,11,13H,5-6,9-10H2,1-3H3/b8-4+,12-7+/t13-,15+/m1/s1
InChIKeyVVWHSNOLOHXZLS-NLWJVXMGSA-N
XLogP3.43
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 10012297
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1-(3-But-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of (1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde?
The IUPAC name of (1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde (CID 162992712) is (1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde.
What is the SMILES notation for (1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde?
The canonical SMILES for (1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde is C/C1=C\CC(C)(C)/C=C/C[C@@]2(C=O)O[C@@H]2CC1.
What is the InChIKey of (1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde?
The InChIKey is VVWHSNOLOHXZLS-NLWJVXMGSA-N. The full InChI is InChI=1S/C15H22O2/c1-12-5-6-13-15(11-16,17-13)9-4-8-14(2,3)10-7-12/h4,7-8,11,13H,5-6,9-10H2,1-3H3/b8-4+,12-7+/t13-,15+/m1/s1.
What are the key properties of (1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde?
(1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde has a molecular weight of 234.34 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde is sourced from PubChem (CID 162992712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).