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

C23H32O6 — CID 163420206

IUPAC1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol
SMILESCOc1cc(CCC(O)C(C)(C)C(O)CCc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C23H32O6/c1-23(2,21(26)11-7-15-5-9-17(24)19(13-15)28-3)22(27)12-8-16-6-10-18(25)20(14-16)29-4/h5-6,9-10,13-14,21-22,24-27H,7-8,11-12H2,1-4H3
InChIKeyAHVFMIUVPDKNNK-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.43
Rot. Bonds10

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

1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol (PubChem CID 163420206) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is 1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol.

Molecular Properties

Compound Name1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol
PubChem CID163420206
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol
SMILESCOc1cc(CCC(O)C(C)(C)C(O)CCc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C23H32O6/c1-23(2,21(26)11-7-15-5-9-17(24)19(13-15)28-3)22(27)12-8-16-6-10-18(25)20(14-16)29-4/h5-6,9-10,13-14,21-22,24-27H,7-8,11-12H2,1-4H3
InChIKeyAHVFMIUVPDKNNK-UHFFFAOYSA-N
XLogP3.43
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CID 10883331
4-(3-ethylpentyl)-2-methoxyphenol
CID 142654270
4-[5-(4-tert-butylphenyl)-3-methylpentyl]-2-methoxyphenol;methane
CID 161393125
4-(3-aminobutyl)-2-methoxyphenol chloride
CID 45108613
4-(3-hydroxyheptyl)-2-methoxyphenol
CID 142945422
4-[3-[(4-tert-butylphenyl)methylamino]butyl]-2-methoxyphenol
CID 71276956
4-[3-[(4-tert-butylphenyl)methylamino]butyl]-2-methoxyphenol;ethane
CID 144539772
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
ethane;2-methoxy-4-propylphenol
CID 144852330
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
CID 146954758
2-(4-hydroxy-3-methoxyphenyl)ethylazanium
CID 6927014

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol?
The IUPAC name of 1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol (CID 163420206) is 1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol.
What is the SMILES notation for 1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol?
The canonical SMILES for 1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol is COc1cc(CCC(O)C(C)(C)C(O)CCc2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of 1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol?
The InChIKey is AHVFMIUVPDKNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6/c1-23(2,21(26)11-7-15-5-9-17(24)19(13-15)28-3)22(27)12-8-16-6-10-18(25)20(14-16)29-4/h5-6,9-10,13-14,21-22,24-27H,7-8,11-12H2,1-4H3.
What are the key properties of 1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol?
1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol has a molecular weight of 404.50 g/mol, XLogP of 3.43, 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)-4,4-dimethylheptane-3,5-diol is sourced from PubChem (CID 163420206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).