2-[(2S)-6-[(2,2-dimethyloxan-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-ethylphenyl)ethanone;molecular hydrogen

C28H38O2 — CID 143761541

IUPAC2-[(2S)-6-[(2,2-dimethyloxan-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-ethylphenyl)ethanone;molecular hydrogen
SMILESCCc1ccc(C(=O)C[C@H]2CCc3cc(CC4CCOC(C)(C)C4)ccc3C2)cc1.[H][H]
InChIInChI=1S/C28H36O2.H2/c1-4-20-5-9-24(10-6-20)27(29)18-22-8-12-25-16-21(7-11-26(25)17-22)15-23-13-14-30-28(2,3)19-23;/h5-7,9-11,16,22-23H,4,8,12-15,17-19H2,1-3H3;1H/t22-,23?;/m0./s1
InChIKeyLJYYMKGFLOGFBL-OSMMWLIYSA-N
MW406.61 g/mol
LogP6.62
Rot. Bonds6

About 2-[(2S)-6-[(2,2-dimethyloxan-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-ethylphenyl)ethanone;molecular hydrogen

2-[(2S)-6-[(2,2-dimethyloxan-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-ethylphenyl)ethanone;molecular hydrogen (PubChem CID 143761541) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is 2-[(2S)-6-[(2,2-dimethyloxan-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-ethylphenyl)ethanone;molecular hydrogen.

Molecular Properties

Compound Name2-[(2S)-6-[(2,2-dimethyloxan-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-ethylphenyl)ethanone;molecular hydrogen
PubChem CID143761541
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name2-[(2S)-6-[(2,2-dimethyloxan-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-ethylphenyl)ethanone;molecular hydrogen
SMILESCCc1ccc(C(=O)C[C@H]2CCc3cc(CC4CCOC(C)(C)C4)ccc3C2)cc1.[H][H]
InChIInChI=1S/C28H36O2.H2/c1-4-20-5-9-24(10-6-20)27(29)18-22-8-12-25-16-21(7-11-26(25)17-22)15-23-13-14-30-28(2,3)19-23;/h5-7,9-11,16,22-23H,4,8,12-15,17-19H2,1-3H3;1H/t22-,23?;/m0./s1
InChIKeyLJYYMKGFLOGFBL-OSMMWLIYSA-N
XLogP6.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(2S)-6-[(2,2-dimethyloxan-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-ethylphenyl)ethanone;molecular hydrogen 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

2-(4-Methyl-3-pentenyl)anthraquinone
CID 317256
2-methoxy-9-phenyl-1H-phenalen-1-one
CID 10085389
4-Hydroxysaprothoquinone
CID 5325817
Cyclozonarone
CID 11381285
9,10-Anthracenedione, 2-(1,2-dimethylpropyl)-
CID 111408
7-Oxocallitrisic acid, methyl ester
CID 6710737
Methyl 7-Oxodehydroabietate
CID 220347
9,10-Anthracenedione, 2-pentyl-
CID 26343
2-Isopropyl-5,6,7,8-tetrahydro-3,4-phenanthrenedione
CID 368568
methyl (1S,4aR,5S,8aR)-5-[2-(5,8-dioxonaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10669821
3,4,5,6-Tetramethylphenanthrene-9,10-dione
CID 282415
3-(5,6-Dioxo-8-phenyl-5,6-dihydro-naphthalen-2-yl)-propionic acid methyl ester
CID 44301245

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-6-[(2,2-dimethyloxan-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-ethylphenyl)ethanone;molecular hydrogen?
The IUPAC name of 2-[(2S)-6-[(2,2-dimethyloxan-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-ethylphenyl)ethanone;molecular hydrogen (CID 143761541) is 2-[(2S)-6-[(2,2-dimethyloxan-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-ethylphenyl)ethanone;molecular hydrogen.
What is the SMILES notation for 2-[(2S)-6-[(2,2-dimethyloxan-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-ethylphenyl)ethanone;molecular hydrogen?
The canonical SMILES for 2-[(2S)-6-[(2,2-dimethyloxan-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-ethylphenyl)ethanone;molecular hydrogen is CCc1ccc(C(=O)C[C@H]2CCc3cc(CC4CCOC(C)(C)C4)ccc3C2)cc1.[H][H].
What is the InChIKey of 2-[(2S)-6-[(2,2-dimethyloxan-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-ethylphenyl)ethanone;molecular hydrogen?
The InChIKey is LJYYMKGFLOGFBL-OSMMWLIYSA-N. The full InChI is InChI=1S/C28H36O2.H2/c1-4-20-5-9-24(10-6-20)27(29)18-22-8-12-25-16-21(7-11-26(25)17-22)15-23-13-14-30-28(2,3)19-23;/h5-7,9-11,16,22-23H,4,8,12-15,17-19H2,1-3H3;1H/t22-,23?;/m0./s1.
What are the key properties of 2-[(2S)-6-[(2,2-dimethyloxan-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-ethylphenyl)ethanone;molecular hydrogen?
2-[(2S)-6-[(2,2-dimethyloxan-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-ethylphenyl)ethanone;molecular hydrogen has a molecular weight of 406.61 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-6-[(2,2-dimethyloxan-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-ethylphenyl)ethanone;molecular hydrogen is sourced from PubChem (CID 143761541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).