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

C14H16O2 — CID 135042658

IUPAC(1S,4R,12R)-1-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
SMILESCC(C)[C@@]12C=CC(=O)C3=CC=C[C@@H](CO1)[C@H]32
InChIInChI=1S/C14H16O2/c1-9(2)14-7-6-12(15)11-5-3-4-10(8-16-14)13(11)14/h3-7,9-10,13H,8H2,1-2H3/t10-,13+,14+/m0/s1
InChIKeyYXAZCERUFOCEGK-ZLKJLUDKSA-N
MW216.28 g/mol
LogP2.28
Rot. Bonds1

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

(1S,4R,12R)-1-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one (PubChem CID 135042658) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (1S,4R,12R)-1-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one.

Molecular Properties

Compound Name(1S,4R,12R)-1-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
PubChem CID135042658
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(1S,4R,12R)-1-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
SMILESCC(C)[C@@]12C=CC(=O)C3=CC=C[C@@H](CO1)[C@H]32
InChIInChI=1S/C14H16O2/c1-9(2)14-7-6-12(15)11-5-3-4-10(8-16-14)13(11)14/h3-7,9-10,13H,8H2,1-2H3/t10-,13+,14+/m0/s1
InChIKeyYXAZCERUFOCEGK-ZLKJLUDKSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.28
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-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one?
The IUPAC name of (1S,4R,12R)-1-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one (CID 135042658) is (1S,4R,12R)-1-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one.
What is the SMILES notation for (1S,4R,12R)-1-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one?
The canonical SMILES for (1S,4R,12R)-1-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one is CC(C)[C@@]12C=CC(=O)C3=CC=C[C@@H](CO1)[C@H]32.
What is the InChIKey of (1S,4R,12R)-1-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one?
The InChIKey is YXAZCERUFOCEGK-ZLKJLUDKSA-N. The full InChI is InChI=1S/C14H16O2/c1-9(2)14-7-6-12(15)11-5-3-4-10(8-16-14)13(11)14/h3-7,9-10,13H,8H2,1-2H3/t10-,13+,14+/m0/s1.
What are the key properties of (1S,4R,12R)-1-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one?
(1S,4R,12R)-1-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one has a molecular weight of 216.28 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,12R)-1-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one is sourced from PubChem (CID 135042658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).