5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol

C21H28O6 — CID 150070360

IUPAC5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol
SMILESCOc1cc(CCC(O)CC(O)CCc2ccc(O)c(C)c2)cc(O)c1O
InChIInChI=1S/C21H28O6/c1-13-9-14(5-8-18(13)24)3-6-16(22)12-17(23)7-4-15-10-19(25)21(26)20(11-15)27-2/h5,8-11,16-17,22-26H,3-4,6-7,12H2,1-2H3
InChIKeyDPDKXXWXLBXZQK-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.80
Rot. Bonds9

About 5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol

5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol (PubChem CID 150070360) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol
PubChem CID150070360
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol
SMILESCOc1cc(CCC(O)CC(O)CCc2ccc(O)c(C)c2)cc(O)c1O
InChIInChI=1S/C21H28O6/c1-13-9-14(5-8-18(13)24)3-6-16(22)12-17(23)7-4-15-10-19(25)21(26)20(11-15)27-2/h5,8-11,16-17,22-26H,3-4,6-7,12H2,1-2H3
InChIKeyDPDKXXWXLBXZQK-UHFFFAOYSA-N
XLogP2.80
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CID 10883331
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol
CID 163096425
ethane;1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
CID 156738617
(3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol
CID 163030522
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol
CID 162931201
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxyheptan-3-one
CID 163012229
4-(3-hydroxyheptyl)-2-methoxyphenol
CID 142945422
(5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one
CID 162837321
[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium
CID 143193328
(3R,4R,6S)-8-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1,4,6-triol
CID 162833583
1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol
CID 112717303

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol?
The IUPAC name of 5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol (CID 150070360) is 5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol.
What is the SMILES notation for 5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol?
The canonical SMILES for 5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol is COc1cc(CCC(O)CC(O)CCc2ccc(O)c(C)c2)cc(O)c1O.
What is the InChIKey of 5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol?
The InChIKey is DPDKXXWXLBXZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-13-9-14(5-8-18(13)24)3-6-16(22)12-17(23)7-4-15-10-19(25)21(26)20(11-15)27-2/h5,8-11,16-17,22-26H,3-4,6-7,12H2,1-2H3.
What are the key properties of 5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol?
5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol has a molecular weight of 376.45 g/mol, XLogP of 2.80, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol is sourced from PubChem (CID 150070360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).