(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-8-one

C15H22O2 — CID 10847309

IUPAC(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-8-one
SMILESC=C1C(=O)C[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C15H22O2/c1-9-10-8-14(2,3)11(10)5-6-15(4)13(17-15)7-12(9)16/h10-11,13H,1,5-8H2,2-4H3/t10-,11-,13-,15-/m1/s1
InChIKeyQRNJPBWXHZMFGX-NLRBGTRBSA-N
MW234.34 g/mol
LogP3.12
Rot. Bonds

About (1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-8-one

(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-8-one (PubChem CID 10847309) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-8-one.

Molecular Properties

Compound Name(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-8-one
PubChem CID10847309
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-8-one
SMILESC=C1C(=O)C[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C15H22O2/c1-9-10-8-14(2,3)11(10)5-6-15(4)13(17-15)7-12(9)16/h10-11,13H,1,5-8H2,2-4H3/t10-,11-,13-,15-/m1/s1
InChIKeyQRNJPBWXHZMFGX-NLRBGTRBSA-N
XLogP3.12
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-8-one?
The IUPAC name of (1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-8-one (CID 10847309) is (1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-8-one.
What is the SMILES notation for (1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-8-one?
The canonical SMILES for (1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-8-one is C=C1C(=O)C[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C.
What is the InChIKey of (1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-8-one?
The InChIKey is QRNJPBWXHZMFGX-NLRBGTRBSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-10-8-14(2,3)11(10)5-6-15(4)13(17-15)7-12(9)16/h10-11,13H,1,5-8H2,2-4H3/t10-,11-,13-,15-/m1/s1.
What are the key properties of (1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-8-one?
(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-8-one has a molecular weight of 234.34 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-8-one is sourced from PubChem (CID 10847309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).