(1S,8R,12S)-1-methyl-5,7-diphenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one

C24H20O2 — CID 154716504

IUPAC(1S,8R,12S)-1-methyl-5,7-diphenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
SMILESC[C@@]12C=CC(=O)[C@H]3C(c4ccccc4)=CC(c4ccccc4)=C(CO1)[C@H]32
InChIInChI=1S/C24H20O2/c1-24-13-12-21(25)22-19(17-10-6-3-7-11-17)14-18(16-8-4-2-5-9-16)20(15-26-24)23(22)24/h2-14,22-23H,15H2,1H3/t22-,23-,24+/m1/s1
InChIKeyGHIBPKXBVRMELU-SMIHKQSGSA-N
MW340.42 g/mol
LogP4.70
Rot. Bonds2

About (1S,8R,12S)-1-methyl-5,7-diphenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one

(1S,8R,12S)-1-methyl-5,7-diphenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one (PubChem CID 154716504) has the molecular formula C24H20O2 and a molecular weight of 340.42 g/mol. Its IUPAC name is (1S,8R,12S)-1-methyl-5,7-diphenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one.

Molecular Properties

Compound Name(1S,8R,12S)-1-methyl-5,7-diphenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
PubChem CID154716504
Molecular FormulaC24H20O2
Molecular Weight340.42 g/mol
Exact Mass340.15
IUPAC Name(1S,8R,12S)-1-methyl-5,7-diphenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
SMILESC[C@@]12C=CC(=O)[C@H]3C(c4ccccc4)=CC(c4ccccc4)=C(CO1)[C@H]32
InChIInChI=1S/C24H20O2/c1-24-13-12-21(25)22-19(17-10-6-3-7-11-17)14-18(16-8-4-2-5-9-16)20(15-26-24)23(22)24/h2-14,22-23H,15H2,1H3/t22-,23-,24+/m1/s1
InChIKeyGHIBPKXBVRMELU-SMIHKQSGSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,12S)-1-methyl-5,7-diphenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
The IUPAC name of (1S,8R,12S)-1-methyl-5,7-diphenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one (CID 154716504) is (1S,8R,12S)-1-methyl-5,7-diphenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one.
What is the SMILES notation for (1S,8R,12S)-1-methyl-5,7-diphenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
The canonical SMILES for (1S,8R,12S)-1-methyl-5,7-diphenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one is C[C@@]12C=CC(=O)[C@H]3C(c4ccccc4)=CC(c4ccccc4)=C(CO1)[C@H]32.
What is the InChIKey of (1S,8R,12S)-1-methyl-5,7-diphenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
The InChIKey is GHIBPKXBVRMELU-SMIHKQSGSA-N. The full InChI is InChI=1S/C24H20O2/c1-24-13-12-21(25)22-19(17-10-6-3-7-11-17)14-18(16-8-4-2-5-9-16)20(15-26-24)23(22)24/h2-14,22-23H,15H2,1H3/t22-,23-,24+/m1/s1.
What are the key properties of (1S,8R,12S)-1-methyl-5,7-diphenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
(1S,8R,12S)-1-methyl-5,7-diphenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one has a molecular weight of 340.42 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,12S)-1-methyl-5,7-diphenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one is sourced from PubChem (CID 154716504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).