3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol

C18H22O2 — CID 6917687

IUPAC3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol
SMILESCC[C@H](c1cccc(O)c1)[C@@H](CC)c1cccc(O)c1
InChIInChI=1S/C18H22O2/c1-3-17(13-7-5-9-15(19)11-13)18(4-2)14-8-6-10-16(20)12-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+
InChIKeyKUJAWCSIKNKXLL-HDICACEKSA-N
MW270.37 g/mol
LogP4.79
Rot. Bonds5

About 3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol

3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol (PubChem CID 6917687) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol.

Molecular Properties

Compound Name3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol
PubChem CID6917687
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol
SMILESCC[C@H](c1cccc(O)c1)[C@@H](CC)c1cccc(O)c1
InChIInChI=1S/C18H22O2/c1-3-17(13-7-5-9-15(19)11-13)18(4-2)14-8-6-10-16(20)12-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+
InChIKeyKUJAWCSIKNKXLL-HDICACEKSA-N
XLogP4.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-dimethylarsanyl-2-methylpentan-3-yl)phenol
CID 87967492
3-[(2R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrochloride
CID 69349289
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;methane
CID 159304421
3-[5-(dimethylamino)-4-methylhex-5-en-3-yl]phenol
CID 126510595
3-[(1S)-1-aminopropyl]phenol;hydrochloride
CID 138989201
ethane;3-[1-(methylamino)propyl]phenol
CID 143762212
3-[(2R,3R)-1-(dibenzylamino)-2-methylpentan-3-yl]phenol
CID 118204770
3-[1-[[5-(dimethylamino)-3-(3-hydroxyphenyl)-2,4-dimethylpentyl]-methylamino]-2-methylpentan-3-yl]phenol
CID 123630245
(Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
CID 51042275
3-hex-5-yn-3-ylphenol
CID 83930314
(Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrate
CID 90279936
[4-hydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate
CID 22673972

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol?
The IUPAC name of 3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol (CID 6917687) is 3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol.
What is the SMILES notation for 3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol?
The canonical SMILES for 3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol is CC[C@H](c1cccc(O)c1)[C@@H](CC)c1cccc(O)c1.
What is the InChIKey of 3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol?
The InChIKey is KUJAWCSIKNKXLL-HDICACEKSA-N. The full InChI is InChI=1S/C18H22O2/c1-3-17(13-7-5-9-15(19)11-13)18(4-2)14-8-6-10-16(20)12-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+.
What are the key properties of 3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol?
3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol has a molecular weight of 270.37 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol is sourced from PubChem (CID 6917687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).