(1S,8S,9R,11R)-1,8,9,10,11-pentakis-phenyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene

C41H30O — CID 98509228

IUPAC(1S,8S,9R,11R)-1,8,9,10,11-pentakis-phenyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
SMILESc1ccc(C2[C@]3(c4ccccc4)[C@@]4(c5ccccc5)O[C@@](c5ccccc5)(c5ccccc54)[C@@]23c2ccccc2)cc1
InChIInChI=1S/C41H30O/c1-6-18-30(19-7-1)37-38(31-20-8-2-9-21-31)39(37,32-22-10-3-11-23-32)41(34-26-14-5-15-27-34)36-29-17-16-28-35(36)40(38,42-41)33-24-12-4-13-25-33/h1-29,37H/t38-,39-,40-,41-/m0/s1
InChIKeyPJEZNBBGHIFYCK-MFDNGWNGSA-N
MW538.69 g/mol
LogP8.89
Rot. Bonds5

About (1S,8S,9R,11R)-1,8,9,10,11-pentakis-phenyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene

(1S,8S,9R,11R)-1,8,9,10,11-pentakis-phenyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene (PubChem CID 98509228) has the molecular formula C41H30O and a molecular weight of 538.69 g/mol. Its IUPAC name is (1S,8S,9R,11R)-1,8,9,10,11-pentakis-phenyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,8S,9R,11R)-1,8,9,10,11-pentakis-phenyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
PubChem CID98509228
Molecular FormulaC41H30O
Molecular Weight538.69 g/mol
Exact Mass538.23
IUPAC Name(1S,8S,9R,11R)-1,8,9,10,11-pentakis-phenyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
SMILESc1ccc(C2[C@]3(c4ccccc4)[C@@]4(c5ccccc5)O[C@@](c5ccccc5)(c5ccccc54)[C@@]23c2ccccc2)cc1
InChIInChI=1S/C41H30O/c1-6-18-30(19-7-1)37-38(31-20-8-2-9-21-31)39(37,32-22-10-3-11-23-32)41(34-26-14-5-15-27-34)36-29-17-16-28-35(36)40(38,42-41)33-24-12-4-13-25-33/h1-29,37H/t38-,39-,40-,41-/m0/s1
InChIKeyPJEZNBBGHIFYCK-MFDNGWNGSA-N
XLogP8.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,8S,9R,11R)-1,8,9,10,11-pentakis-phenyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11,11-dimethyl-1,8-diphenyl-9,10-dioxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 12742317
(1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one
CID 11640841
4-[(1S,8R,9S,11R)-10,10-dimethyl-8,11-diphenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]benzonitrile
CID 10741060
(1S,8S,10S,11R)-10-methyl-1,8,11-triphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 98533218
(1S,8R,9R,10S)-9-fluoro-10-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 11058671
1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarbonitrile
CID 22016377
(1aR,6aS)-6a-naphthalen-1-yl-1a-phenylindeno[1,2-b]oxiren-6-one
CID 6581292
(1aS,6aR)-6a-naphthalen-1-yl-1a-phenylindeno[1,2-b]oxiren-6-one
CID 98130797
(1S,3S,5R,7R)-4,4,8,8-tetrachloro-1,3,6-triphenyl-2-oxatricyclo[5.1.0.03,5]octane
CID 98121138
2-ethyl-2-naphthalen-1-yl-3,3-diphenyloxirane
CID 134205007
9-phenyl-9-(9-phenylfluoren-9-yl)peroxyfluorene
CID 5257445
3-[2-(hydroxymethyl)phenyl]-3-phenyloxirane-2,2-diol
CID 88723630

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9R,11R)-1,8,9,10,11-pentakis-phenyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
The IUPAC name of (1S,8S,9R,11R)-1,8,9,10,11-pentakis-phenyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene (CID 98509228) is (1S,8S,9R,11R)-1,8,9,10,11-pentakis-phenyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene.
What is the SMILES notation for (1S,8S,9R,11R)-1,8,9,10,11-pentakis-phenyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
The canonical SMILES for (1S,8S,9R,11R)-1,8,9,10,11-pentakis-phenyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene is c1ccc(C2[C@]3(c4ccccc4)[C@@]4(c5ccccc5)O[C@@](c5ccccc5)(c5ccccc54)[C@@]23c2ccccc2)cc1.
What is the InChIKey of (1S,8S,9R,11R)-1,8,9,10,11-pentakis-phenyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
The InChIKey is PJEZNBBGHIFYCK-MFDNGWNGSA-N. The full InChI is InChI=1S/C41H30O/c1-6-18-30(19-7-1)37-38(31-20-8-2-9-21-31)39(37,32-22-10-3-11-23-32)41(34-26-14-5-15-27-34)36-29-17-16-28-35(36)40(38,42-41)33-24-12-4-13-25-33/h1-29,37H/t38-,39-,40-,41-/m0/s1.
What are the key properties of (1S,8S,9R,11R)-1,8,9,10,11-pentakis-phenyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
(1S,8S,9R,11R)-1,8,9,10,11-pentakis-phenyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene has a molecular weight of 538.69 g/mol, XLogP of 8.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9R,11R)-1,8,9,10,11-pentakis-phenyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene is sourced from PubChem (CID 98509228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).