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

C21H28O6 — CID 11068834

IUPAC1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
SMILESCOc1cc(CCC(O)CC(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
InChIKeyOELMAFBLFOKZJD-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.79
Rot. Bonds10

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

1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol (PubChem CID 11068834) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol.

Molecular Properties

Compound Name1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
PubChem CID11068834
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
SMILESCOc1cc(CCC(O)CC(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
InChIKeyOELMAFBLFOKZJD-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol?
The IUPAC name of 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol (CID 11068834) is 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol.
What is the SMILES notation for 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol?
The canonical SMILES for 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol is COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol?
The InChIKey is OELMAFBLFOKZJD-UHFFFAOYSA-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.
What are the key properties of 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol?
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 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol is sourced from PubChem (CID 11068834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).