4-[(1S)-1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxybenzene-1,3-diol

C16H18O5 — CID 70861199

IUPAC4-[(1S)-1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxybenzene-1,3-diol
SMILESCOc1cc(O)cc(O)c1[C@@H](O)CCc1ccc(O)cc1
InChIInChI=1S/C16H18O5/c1-21-15-9-12(18)8-14(20)16(15)13(19)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,13,17-20H,4,7H2,1H3/t13-/m0/s1
InChIKeyHEXFLODHRHOXIC-ZDUSSCGKSA-N
MW290.32 g/mol
LogP2.48
Rot. Bonds5

About 4-[(1S)-1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxybenzene-1,3-diol

4-[(1S)-1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxybenzene-1,3-diol (PubChem CID 70861199) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxybenzene-1,3-diol.

Molecular Properties

Compound Name4-[(1S)-1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxybenzene-1,3-diol
PubChem CID70861199
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name4-[(1S)-1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxybenzene-1,3-diol
SMILESCOc1cc(O)cc(O)c1[C@@H](O)CCc1ccc(O)cc1
InChIInChI=1S/C16H18O5/c1-21-15-9-12(18)8-14(20)16(15)13(19)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,13,17-20H,4,7H2,1H3/t13-/m0/s1
InChIKeyHEXFLODHRHOXIC-ZDUSSCGKSA-N
XLogP2.48
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxybenzene-1,3-diol?
The IUPAC name of 4-[(1S)-1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxybenzene-1,3-diol (CID 70861199) is 4-[(1S)-1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxybenzene-1,3-diol.
What is the SMILES notation for 4-[(1S)-1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxybenzene-1,3-diol?
The canonical SMILES for 4-[(1S)-1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxybenzene-1,3-diol is COc1cc(O)cc(O)c1[C@@H](O)CCc1ccc(O)cc1.
What is the InChIKey of 4-[(1S)-1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxybenzene-1,3-diol?
The InChIKey is HEXFLODHRHOXIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18O5/c1-21-15-9-12(18)8-14(20)16(15)13(19)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,13,17-20H,4,7H2,1H3/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxybenzene-1,3-diol?
4-[(1S)-1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxybenzene-1,3-diol has a molecular weight of 290.32 g/mol, XLogP of 2.48, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxybenzene-1,3-diol is sourced from PubChem (CID 70861199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).