(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;4-[1-(4-hydroxyphenyl)propyl]phenol

C21H30O8 — CID 70548224

IUPAC(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;4-[1-(4-hydroxyphenyl)propyl]phenol
SMILESCCC(c1ccc(O)cc1)c1ccc(O)cc1.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C15H16O2.C6H14O6/c1-2-15(11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;7-1-3(9)5(11)6(12)4(10)2-8/h3-10,15-17H,2H2,1H3;3-12H,1-2H2/t;3-,4+,5-,6-/m.1/s1
InChIKeySBQBYXACXOKPJK-VCDGYCQFSA-N
MW410.46 g/mol
LogP0.05
Rot. Bonds8

About (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;4-[1-(4-hydroxyphenyl)propyl]phenol

(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;4-[1-(4-hydroxyphenyl)propyl]phenol (PubChem CID 70548224) has the molecular formula C21H30O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;4-[1-(4-hydroxyphenyl)propyl]phenol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;4-[1-(4-hydroxyphenyl)propyl]phenol
PubChem CID70548224
Molecular FormulaC21H30O8
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Name(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;4-[1-(4-hydroxyphenyl)propyl]phenol
SMILESCCC(c1ccc(O)cc1)c1ccc(O)cc1.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C15H16O2.C6H14O6/c1-2-15(11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;7-1-3(9)5(11)6(12)4(10)2-8/h3-10,15-17H,2H2,1H3;3-12H,1-2H2/t;3-,4+,5-,6-/m.1/s1
InChIKeySBQBYXACXOKPJK-VCDGYCQFSA-N
XLogP0.05
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 50.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;4-[1-(4-hydroxyphenyl)propyl]phenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;4-[1-(4-hydroxyphenyl)propyl]phenol?
The IUPAC name of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;4-[1-(4-hydroxyphenyl)propyl]phenol (CID 70548224) is (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;4-[1-(4-hydroxyphenyl)propyl]phenol.
What is the SMILES notation for (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;4-[1-(4-hydroxyphenyl)propyl]phenol?
The canonical SMILES for (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;4-[1-(4-hydroxyphenyl)propyl]phenol is CCC(c1ccc(O)cc1)c1ccc(O)cc1.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;4-[1-(4-hydroxyphenyl)propyl]phenol?
The InChIKey is SBQBYXACXOKPJK-VCDGYCQFSA-N. The full InChI is InChI=1S/C15H16O2.C6H14O6/c1-2-15(11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;7-1-3(9)5(11)6(12)4(10)2-8/h3-10,15-17H,2H2,1H3;3-12H,1-2H2/t;3-,4+,5-,6-/m.1/s1.
What are the key properties of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;4-[1-(4-hydroxyphenyl)propyl]phenol?
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;4-[1-(4-hydroxyphenyl)propyl]phenol has a molecular weight of 410.46 g/mol, XLogP of 0.05, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;4-[1-(4-hydroxyphenyl)propyl]phenol is sourced from PubChem (CID 70548224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).