(1S,4R,8S,12S)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-6-one

C12H18O2 — CID 102312259

IUPAC(1S,4R,8S,12S)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-6-one
SMILESC[C@@]12CO[C@H]3CCC[C@@H](CC(=O)C1)[C@H]32
InChIInChI=1S/C12H18O2/c1-12-6-9(13)5-8-3-2-4-10(11(8)12)14-7-12/h8,10-11H,2-7H2,1H3/t8-,10-,11+,12-/m0/s1
InChIKeyPXHMZQIGPYOMOS-IXLVHKGHSA-N
MW194.27 g/mol
LogP2.17
Rot. Bonds

About (1S,4R,8S,12S)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-6-one

(1S,4R,8S,12S)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-6-one (PubChem CID 102312259) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1S,4R,8S,12S)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-6-one.

Molecular Properties

Compound Name(1S,4R,8S,12S)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-6-one
PubChem CID102312259
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1S,4R,8S,12S)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-6-one
SMILESC[C@@]12CO[C@H]3CCC[C@@H](CC(=O)C1)[C@H]32
InChIInChI=1S/C12H18O2/c1-12-6-9(13)5-8-3-2-4-10(11(8)12)14-7-12/h8,10-11H,2-7H2,1H3/t8-,10-,11+,12-/m0/s1
InChIKeyPXHMZQIGPYOMOS-IXLVHKGHSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8S,12S)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-6-one?
The IUPAC name of (1S,4R,8S,12S)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-6-one (CID 102312259) is (1S,4R,8S,12S)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-6-one.
What is the SMILES notation for (1S,4R,8S,12S)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-6-one?
The canonical SMILES for (1S,4R,8S,12S)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-6-one is C[C@@]12CO[C@H]3CCC[C@@H](CC(=O)C1)[C@H]32.
What is the InChIKey of (1S,4R,8S,12S)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-6-one?
The InChIKey is PXHMZQIGPYOMOS-IXLVHKGHSA-N. The full InChI is InChI=1S/C12H18O2/c1-12-6-9(13)5-8-3-2-4-10(11(8)12)14-7-12/h8,10-11H,2-7H2,1H3/t8-,10-,11+,12-/m0/s1.
What are the key properties of (1S,4R,8S,12S)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-6-one?
(1S,4R,8S,12S)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-6-one has a molecular weight of 194.27 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8S,12S)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-6-one is sourced from PubChem (CID 102312259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).