5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol

C21H26O7 — CID 102139104

IUPAC5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol
SMILESCOc1cc(CCC2CC(O)CC(c3cc(O)c(O)c(OC)c3)O2)ccc1O
InChIInChI=1S/C21H26O7/c1-26-19-7-12(4-6-16(19)23)3-5-15-10-14(22)11-18(28-15)13-8-17(24)21(25)20(9-13)27-2/h4,6-9,14-15,18,22-25H,3,5,10-11H2,1-2H3
InChIKeyYYPVGAJJYQQFMX-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.03
Rot. Bonds6

About 5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol

5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol (PubChem CID 102139104) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is 5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol
PubChem CID102139104
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol
SMILESCOc1cc(CCC2CC(O)CC(c3cc(O)c(O)c(OC)c3)O2)ccc1O
InChIInChI=1S/C21H26O7/c1-26-19-7-12(4-6-16(19)23)3-5-15-10-14(22)11-18(28-15)13-8-17(24)21(25)20(9-13)27-2/h4,6-9,14-15,18,22-25H,3,5,10-11H2,1-2H3
InChIKeyYYPVGAJJYQQFMX-UHFFFAOYSA-N
XLogP3.03
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol?
The IUPAC name of 5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol (CID 102139104) is 5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol.
What is the SMILES notation for 5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol?
The canonical SMILES for 5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol is COc1cc(CCC2CC(O)CC(c3cc(O)c(O)c(OC)c3)O2)ccc1O.
What is the InChIKey of 5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol?
The InChIKey is YYPVGAJJYQQFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O7/c1-26-19-7-12(4-6-16(19)23)3-5-15-10-14(22)11-18(28-15)13-8-17(24)21(25)20(9-13)27-2/h4,6-9,14-15,18,22-25H,3,5,10-11H2,1-2H3.
What are the key properties of 5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol?
5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol has a molecular weight of 390.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol is sourced from PubChem (CID 102139104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).