(1S,8S,12S)-1-ethyl-5-methyl-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one

C20H20O2 — CID 154716500

IUPAC(1S,8S,12S)-1-ethyl-5-methyl-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
SMILESCC[C@@]12C=CC(=O)[C@H]3C=C(c4ccccc4)C(C)=C(CO1)[C@H]32
InChIInChI=1S/C20H20O2/c1-3-20-10-9-18(21)16-11-15(14-7-5-4-6-8-14)13(2)17(12-22-20)19(16)20/h4-11,16,19H,3,12H2,1-2H3/t16-,19+,20+/m1/s1
InChIKeyMGTKSDYMKQQJFJ-UXPWSPDFSA-N
MW292.38 g/mol
LogP3.95
Rot. Bonds2

About (1S,8S,12S)-1-ethyl-5-methyl-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one

(1S,8S,12S)-1-ethyl-5-methyl-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one (PubChem CID 154716500) has the molecular formula C20H20O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is (1S,8S,12S)-1-ethyl-5-methyl-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one.

Molecular Properties

Compound Name(1S,8S,12S)-1-ethyl-5-methyl-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
PubChem CID154716500
Molecular FormulaC20H20O2
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Name(1S,8S,12S)-1-ethyl-5-methyl-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
SMILESCC[C@@]12C=CC(=O)[C@H]3C=C(c4ccccc4)C(C)=C(CO1)[C@H]32
InChIInChI=1S/C20H20O2/c1-3-20-10-9-18(21)16-11-15(14-7-5-4-6-8-14)13(2)17(12-22-20)19(16)20/h4-11,16,19H,3,12H2,1-2H3/t16-,19+,20+/m1/s1
InChIKeyMGTKSDYMKQQJFJ-UXPWSPDFSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,12S)-1-ethyl-5-methyl-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
The IUPAC name of (1S,8S,12S)-1-ethyl-5-methyl-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one (CID 154716500) is (1S,8S,12S)-1-ethyl-5-methyl-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one.
What is the SMILES notation for (1S,8S,12S)-1-ethyl-5-methyl-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
The canonical SMILES for (1S,8S,12S)-1-ethyl-5-methyl-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one is CC[C@@]12C=CC(=O)[C@H]3C=C(c4ccccc4)C(C)=C(CO1)[C@H]32.
What is the InChIKey of (1S,8S,12S)-1-ethyl-5-methyl-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
The InChIKey is MGTKSDYMKQQJFJ-UXPWSPDFSA-N. The full InChI is InChI=1S/C20H20O2/c1-3-20-10-9-18(21)16-11-15(14-7-5-4-6-8-14)13(2)17(12-22-20)19(16)20/h4-11,16,19H,3,12H2,1-2H3/t16-,19+,20+/m1/s1.
What are the key properties of (1S,8S,12S)-1-ethyl-5-methyl-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
(1S,8S,12S)-1-ethyl-5-methyl-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one has a molecular weight of 292.38 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,12S)-1-ethyl-5-methyl-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one is sourced from PubChem (CID 154716500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).