4-acetylbenzoic acid;(4S)-1-(4-acetylphenyl)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexan-1-one;(2S)-1-amino-4-(2,3-dihydro-1H-inden-2-yl)butan-2-ol;4-[(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexanoyl]benzoic acid;(diiodo-λ3-iodanyl)-diiodo-λ3-iodane;methane

C68H81I6NO11 — CID 159046772

About 4-acetylbenzoic acid;(4S)-1-(4-acetylphenyl)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexan-1-one;(2S)-1-amino-4-(2,3-dihydro-1H-inden-2-yl)butan-2-ol;4-[(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexanoyl]benzoic acid;(diiodo-λ3-iodanyl)-diiodo-λ3-iodane;methane

4-acetylbenzoic acid;(4S)-1-(4-acetylphenyl)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexan-1-one;(2S)-1-amino-4-(2,3-dihydro-1H-inden-2-yl)butan-2-ol;4-[(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexanoyl]benzoic acid;(diiodo-λ3-iodanyl)-diiodo-λ3-iodane;methane (PubChem CID 159046772) has the molecular formula C68H81I6NO11 and a molecular weight of 1849.82 g/mol. Its IUPAC name is 4-acetylbenzoic acid;(4S)-1-(4-acetylphenyl)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexan-1-one;(2S)-1-amino-4-(2,3-dihydro-1H-inden-2-yl)butan-2-ol;4-[(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexanoyl]benzoic acid;(diiodo-λ3-iodanyl)-diiodo-λ3-iodane;methane.

Molecular Properties

• Compound Name: 4-acetylbenzoic acid;(4S)-1-(4-acetylphenyl)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexan-1-one;(2S)-1-amino-4-(2,3-dihydro-1H-inden-2-yl)butan-2-ol;4-[(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexanoyl]benzoic acid;(diiodo-λ3-iodanyl)-diiodo-λ3-iodane;methane
• PubChem CID: 159046772
• Molecular Formula: C68H81I6NO11
• Molecular Weight: 1849.82 g/mol
• Exact Mass: 1849.01
• IUPAC Name: 4-acetylbenzoic acid;(4S)-1-(4-acetylphenyl)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexan-1-one;(2S)-1-amino-4-(2,3-dihydro-1H-inden-2-yl)butan-2-ol;4-[(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexanoyl]benzoic acid;(diiodo-λ3-iodanyl)-diiodo-λ3-iodane;methane
• SMILES: C.CC(=O)c1ccc(C(=O)CC[C@@H](O)CCC2Cc3ccccc3C2)cc1.CC(=O)c1ccc(C(=O)O)cc1.II(I)I(I)I.NC[C@@H](O)CCC1Cc2ccccc2C1.O=C(O)c1ccc(C(=O)CC[C@@H](O)CCC2Cc3ccccc3C2)cc1
• InChI: InChI=1S/C23H26O3.C22H24O4.C13H19NO.C9H8O3.CH4.I6/c1-16(24)18-7-9-19(10-8-18)23(26)13-12-22(25)11-6-17-14-20-4-2-3-5-21(20)15-17;23-20(10-5-15-13-18-3-1-2-4-19(18)14-15)11-12-21(24)16-6-8-17(9-7-16)22(25)26;14-9-13(15)6-5-10-7-11-3-1-2-4-12(11)8-10;1-6(10)7-2-4-8(5-3-7)9(11)12;;1-5(2)6(3)4/h2-5,7-10,17,22,25H,6,11-15H2,1H3;1-4,6-9,15,20,23H,5,10-14H2,(H,25,26);1-4,10,13,15H,5-9,14H2;2-5H,1H3,(H,11,12);1H4;/t22-;20-;13-;;;/m000.../s1
• InChIKey: JWTHZLBCYWWISY-BJROKBMSSA-N
• XLogP: 17.35
• TPSA: 229.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1849.82
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-acetylbenzoic acid;(4S)-1-(4-acetylphenyl)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexan-1-one;(2S)-1-amino-4-(2,3-dihydro-1H-inden-2-yl)butan-2-ol;4-[(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexanoyl]benzoic acid;(diiodo-λ3-iodanyl)-diiodo-λ3-iodane;methane?

The IUPAC name of 4-acetylbenzoic acid;(4S)-1-(4-acetylphenyl)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexan-1-one;(2S)-1-amino-4-(2,3-dihydro-1H-inden-2-yl)butan-2-ol;4-[(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexanoyl]benzoic acid;(diiodo-λ3-iodanyl)-diiodo-λ3-iodane;methane (CID 159046772) is 4-acetylbenzoic acid;(4S)-1-(4-acetylphenyl)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexan-1-one;(2S)-1-amino-4-(2,3-dihydro-1H-inden-2-yl)butan-2-ol;4-[(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexanoyl]benzoic acid;(diiodo-λ3-iodanyl)-diiodo-λ3-iodane;methane.

What is the SMILES notation for 4-acetylbenzoic acid;(4S)-1-(4-acetylphenyl)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexan-1-one;(2S)-1-amino-4-(2,3-dihydro-1H-inden-2-yl)butan-2-ol;4-[(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexanoyl]benzoic acid;(diiodo-λ3-iodanyl)-diiodo-λ3-iodane;methane?

The canonical SMILES for 4-acetylbenzoic acid;(4S)-1-(4-acetylphenyl)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexan-1-one;(2S)-1-amino-4-(2,3-dihydro-1H-inden-2-yl)butan-2-ol;4-[(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexanoyl]benzoic acid;(diiodo-λ3-iodanyl)-diiodo-λ3-iodane;methane is C.CC(=O)c1ccc(C(=O)CC[C@@H](O)CCC2Cc3ccccc3C2)cc1.CC(=O)c1ccc(C(=O)O)cc1.II(I)I(I)I.NC[C@@H](O)CCC1Cc2ccccc2C1.O=C(O)c1ccc(C(=O)CC[C@@H](O)CCC2Cc3ccccc3C2)cc1.

What is the InChIKey of 4-acetylbenzoic acid;(4S)-1-(4-acetylphenyl)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexan-1-one;(2S)-1-amino-4-(2,3-dihydro-1H-inden-2-yl)butan-2-ol;4-[(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexanoyl]benzoic acid;(diiodo-λ3-iodanyl)-diiodo-λ3-iodane;methane?

The InChIKey is JWTHZLBCYWWISY-BJROKBMSSA-N. The full InChI is InChI=1S/C23H26O3.C22H24O4.C13H19NO.C9H8O3.CH4.I6/c1-16(24)18-7-9-19(10-8-18)23(26)13-12-22(25)11-6-17-14-20-4-2-3-5-21(20)15-17;23-20(10-5-15-13-18-3-1-2-4-19(18)14-15)11-12-21(24)16-6-8-17(9-7-16)22(25)26;14-9-13(15)6-5-10-7-11-3-1-2-4-12(11)8-10;1-6(10)7-2-4-8(5-3-7)9(11)12;;1-5(2)6(3)4/h2-5,7-10,17,22,25H,6,11-15H2,1H3;1-4,6-9,15,20,23H,5,10-14H2,(H,25,26);1-4,10,13,15H,5-9,14H2;2-5H,1H3,(H,11,12);1H4;/t22-;20-;13-;;;/m000.../s1.

What are the key properties of 4-acetylbenzoic acid;(4S)-1-(4-acetylphenyl)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexan-1-one;(2S)-1-amino-4-(2,3-dihydro-1H-inden-2-yl)butan-2-ol;4-[(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexanoyl]benzoic acid;(diiodo-λ3-iodanyl)-diiodo-λ3-iodane;methane?

4-acetylbenzoic acid;(4S)-1-(4-acetylphenyl)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexan-1-one;(2S)-1-amino-4-(2,3-dihydro-1H-inden-2-yl)butan-2-ol;4-[(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexanoyl]benzoic acid;(diiodo-λ3-iodanyl)-diiodo-λ3-iodane;methane has a molecular weight of 1849.82 g/mol, XLogP of 17.35, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetylbenzoic acid;(4S)-1-(4-acetylphenyl)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexan-1-one;(2S)-1-amino-4-(2,3-dihydro-1H-inden-2-yl)butan-2-ol;4-[(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxyhexanoyl]benzoic acid;(diiodo-λ3-iodanyl)-diiodo-λ3-iodane;methane is sourced from PubChem (CID 159046772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).