(1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one

C12H12O2 — CID 134949684

IUPAC(1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
SMILESC[C@@]12C=CC(=O)C3=CC=C[C@@H](CO1)[C@H]32
InChIInChI=1S/C12H12O2/c1-12-6-5-10(13)9-4-2-3-8(7-14-12)11(9)12/h2-6,8,11H,7H2,1H3/t8-,11+,12-/m0/s1
InChIKeySCPKXHFUMNUUSK-AXTRIDKLSA-N
MW188.23 g/mol
LogP1.64
Rot. Bonds

About (1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one

(1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one (PubChem CID 134949684) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one.

Molecular Properties

Compound Name(1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
PubChem CID134949684
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
SMILESC[C@@]12C=CC(=O)C3=CC=C[C@@H](CO1)[C@H]32
InChIInChI=1S/C12H12O2/c1-12-6-5-10(13)9-4-2-3-8(7-14-12)11(9)12/h2-6,8,11H,7H2,1H3/t8-,11+,12-/m0/s1
InChIKeySCPKXHFUMNUUSK-AXTRIDKLSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one?
The IUPAC name of (1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one (CID 134949684) is (1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one.
What is the SMILES notation for (1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one?
The canonical SMILES for (1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one is C[C@@]12C=CC(=O)C3=CC=C[C@@H](CO1)[C@H]32.
What is the InChIKey of (1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one?
The InChIKey is SCPKXHFUMNUUSK-AXTRIDKLSA-N. The full InChI is InChI=1S/C12H12O2/c1-12-6-5-10(13)9-4-2-3-8(7-14-12)11(9)12/h2-6,8,11H,7H2,1H3/t8-,11+,12-/m0/s1.
What are the key properties of (1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one?
(1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one has a molecular weight of 188.23 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one is sourced from PubChem (CID 134949684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).