(1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one

C14H22O2 — CID 15379502

IUPAC(1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one
SMILESC[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CCC(=O)O3
InChIInChI=1S/C14H22O2/c1-9-4-5-10-13(2,3)11-8-14(9,10)7-6-12(15)16-11/h9-11H,4-8H2,1-3H3/t9-,10+,11-,14+/m1/s1
InChIKeyADTWECNQBASKKQ-DEKYYXRVSA-N
MW222.33 g/mol
LogP3.15
Rot. Bonds

About (1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one

(1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one (PubChem CID 15379502) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one.

Molecular Properties

Compound Name(1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one
PubChem CID15379502
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one
SMILESC[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CCC(=O)O3
InChIInChI=1S/C14H22O2/c1-9-4-5-10-13(2,3)11-8-14(9,10)7-6-12(15)16-11/h9-11H,4-8H2,1-3H3/t9-,10+,11-,14+/m1/s1
InChIKeyADTWECNQBASKKQ-DEKYYXRVSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one?
The IUPAC name of (1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one (CID 15379502) is (1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one.
What is the SMILES notation for (1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one?
The canonical SMILES for (1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one is C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CCC(=O)O3.
What is the InChIKey of (1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one?
The InChIKey is ADTWECNQBASKKQ-DEKYYXRVSA-N. The full InChI is InChI=1S/C14H22O2/c1-9-4-5-10-13(2,3)11-8-14(9,10)7-6-12(15)16-11/h9-11H,4-8H2,1-3H3/t9-,10+,11-,14+/m1/s1.
What are the key properties of (1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one?
(1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one has a molecular weight of 222.33 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one is sourced from PubChem (CID 15379502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).