(3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol

C19H32O4 — CID 163030522

IUPAC(3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol
SMILESCCCCCCC[C@H](O)C[C@H](O)CCc1ccc(OC)c(O)c1
InChIInChI=1S/C19H32O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-19(23-2)18(22)13-15/h10,12-13,16-17,20-22H,3-9,11,14H2,1-2H3/t16-,17+/m0/s1
InChIKeyVOLOKUOZNMNWDI-DLBZAZTESA-N
MW324.46 g/mol
LogP3.81
Rot. Bonds12

About (3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol

(3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol (PubChem CID 163030522) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol.

Molecular Properties

Compound Name(3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol
PubChem CID163030522
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol
SMILESCCCCCCC[C@H](O)C[C@H](O)CCc1ccc(OC)c(O)c1
InChIInChI=1S/C19H32O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-19(23-2)18(22)13-15/h10,12-13,16-17,20-22H,3-9,11,14H2,1-2H3/t16-,17+/m0/s1
InChIKeyVOLOKUOZNMNWDI-DLBZAZTESA-N
XLogP3.81
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
CID 156738617
[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium
CID 143193328
(3R,5R)-1-(4-methoxyphenyl)undecane-3,5-diol
CID 154712075
ethanol;5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one
CID 175608112
4-(3-hydroxyheptyl)-2-methoxyphenol
CID 142945422
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CID 10883331
4-[(5R)-5-hydroxy-3-pyrrolidin-1-yldodecyl]-2-methoxyphenol
CID 71103181
5-(1-hydroxydodecyl)-2-methoxyphenol
CID 139789005
5-[4-(3-hydroxy-4-methoxyphenyl)butyl]-2-methoxyphenol
CID 57066187
1-(4-methoxyphenyl)nonan-3-ol
CID 65444716
(2S,3R,4S,5S,6R)-2-[4-[(3S,5S)-3,5-dihydroxydecyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10551845
4-[3-(3-hydroxydodecoxy)propyl]-2-methoxyphenol
CID 137432163

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol?
The IUPAC name of (3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol (CID 163030522) is (3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol.
What is the SMILES notation for (3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol?
The canonical SMILES for (3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol is CCCCCCC[C@H](O)C[C@H](O)CCc1ccc(OC)c(O)c1.
What is the InChIKey of (3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol?
The InChIKey is VOLOKUOZNMNWDI-DLBZAZTESA-N. The full InChI is InChI=1S/C19H32O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-19(23-2)18(22)13-15/h10,12-13,16-17,20-22H,3-9,11,14H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol?
(3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol has a molecular weight of 324.46 g/mol, XLogP of 3.81, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol is sourced from PubChem (CID 163030522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).