(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol

C21H28O6 — CID 10883331

IUPAC(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
SMILESCOc1cc(CC[C@@H](O)C[C@H](O)CCc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3/t16-,17-/m1/s1
InChIKeyOELMAFBLFOKZJD-IAGOWNOFSA-N
MW376.45 g/mol
LogP2.79
Rot. Bonds10

About (3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol

(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol (PubChem CID 10883331) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol.

Molecular Properties

Compound Name(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
PubChem CID10883331
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
SMILESCOc1cc(CC[C@@H](O)C[C@H](O)CCc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3/t16-,17-/m1/s1
InChIKeyOELMAFBLFOKZJD-IAGOWNOFSA-N
XLogP2.79
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
CID 156738617
4-(3-hydroxyheptyl)-2-methoxyphenol
CID 142945422
5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol
CID 150070360
[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium
CID 143193328
1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol
CID 163420206
4-(3-ethylpentyl)-2-methoxyphenol
CID 142654270
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol
CID 163096425
4-(3-aminobutyl)-2-methoxyphenol chloride
CID 45108613
(3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol
CID 163030522
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate
CID 21224421
4-[(E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-3-enyl]-2-methoxyphenol
CID 45276601

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol?
The IUPAC name of (3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol (CID 10883331) is (3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol.
What is the SMILES notation for (3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol?
The canonical SMILES for (3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol is COc1cc(CC[C@@H](O)C[C@H](O)CCc2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of (3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol?
The InChIKey is OELMAFBLFOKZJD-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol?
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol has a molecular weight of 376.45 g/mol, XLogP of 2.79, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol is sourced from PubChem (CID 10883331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).