(2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol

C26H38O6 — CID 141459837

IUPAC(2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol
SMILESCCc1ccccc1CC(O)(CC)[C@@H](O)[C@@](O)(Cc1ccccc1CC)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C26H38O6/c1-4-18-11-7-9-13-20(18)15-25(31,6-3)24(30)26(32,23(29)22(28)17-27)16-21-14-10-8-12-19(21)5-2/h7-14,22-24,27-32H,4-6,15-17H2,1-3H3/t22-,23+,24+,25?,26+/m0/s1
InChIKeyAUUVYXBRFOCKSN-KALDWRKLSA-N
MW446.58 g/mol
LogP1.54
Rot. Bonds12

About (2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol

(2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol (PubChem CID 141459837) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol
PubChem CID141459837
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name(2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol
SMILESCCc1ccccc1CC(O)(CC)[C@@H](O)[C@@](O)(Cc1ccccc1CC)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C26H38O6/c1-4-18-11-7-9-13-20(18)15-25(31,6-3)24(30)26(32,23(29)22(28)17-27)16-21-14-10-8-12-19(21)5-2/h7-14,22-24,27-32H,4-6,15-17H2,1-3H3/t22-,23+,24+,25?,26+/m0/s1
InChIKeyAUUVYXBRFOCKSN-KALDWRKLSA-N
XLogP1.54
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 51.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol 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

(2S,3R,4R,5R)-4,6-bis[(2-butylphenyl)methyl]octane-1,2,3,4,5,6-hexol
CID 141459604
(2S,3R,4R,5R)-4,6-bis[(2,3,5-trimethylphenyl)methyl]octane-1,2,3,4,5,6-hexol
CID 141459627
(2S,3R,4R,5R)-4,6-bis[(3-propan-2-ylphenyl)methyl]octane-1,2,3,4,5,6-hexol
CID 141460140
(2S,3R,4R,5R)-4,6-bis[(2-propan-2-ylphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol
CID 141459553
(2S,3R,4R,5R)-4,6-bis[(3,4-dimethylphenyl)methyl]nonane-1,2,3,4,5,6-hexol
CID 141459698
2-ethylpentane-1,2,3,4,5-pentol
CID 118685855
(2S,3R,4R,5R)-4,6-bis[(3-fluoro-4-propan-2-ylphenyl)methyl]nonane-1,2,3,4,5,6-hexol
CID 141459713
(2S,3R,4R,5R)-4,6-bis[(3,4,5-trifluorophenyl)methyl]nonane-1,2,3,4,5,6-hexol
CID 141459715
(2R,3R,4R,5S)-3-(2-phenylpropan-2-yl)hexane-1,2,3,4,5,6-hexol
CID 174641507
(2S,3R,4R,5R)-4,6-bis[(3-tert-butylphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol
CID 141459858
1,2-diethylbenzene;hydrobromide
CID 174973685
3-(2-ethylphenyl)-2-methylpropan-1-ol
CID 23398441

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol (CID 141459837) is (2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol is CCc1ccccc1CC(O)(CC)[C@@H](O)[C@@](O)(Cc1ccccc1CC)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol?
The InChIKey is AUUVYXBRFOCKSN-KALDWRKLSA-N. The full InChI is InChI=1S/C26H38O6/c1-4-18-11-7-9-13-20(18)15-25(31,6-3)24(30)26(32,23(29)22(28)17-27)16-21-14-10-8-12-19(21)5-2/h7-14,22-24,27-32H,4-6,15-17H2,1-3H3/t22-,23+,24+,25?,26+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol has a molecular weight of 446.58 g/mol, XLogP of 1.54, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-4,6-bis[(2-ethylphenyl)methyl]octane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141459837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).