[2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate

C23H28O8 — CID 131751038

IUPAC[2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
SMILESCOc1cc(CCC2CC(OC(C)=O)CC(c3cc(O)c(O)c(OC)c3)O2)ccc1O
InChIInChI=1S/C23H28O8/c1-13(24)30-17-11-16(6-4-14-5-7-18(25)21(8-14)28-2)31-20(12-17)15-9-19(26)23(27)22(10-15)29-3/h5,7-10,16-17,20,25-27H,4,6,11-12H2,1-3H3
InChIKeyPCHXAHPLKORHMW-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.61
Rot. Bonds7

About [2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate

[2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate (PubChem CID 131751038) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is [2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
PubChem CID131751038
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name[2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
SMILESCOc1cc(CCC2CC(OC(C)=O)CC(c3cc(O)c(O)c(OC)c3)O2)ccc1O
InChIInChI=1S/C23H28O8/c1-13(24)30-17-11-16(6-4-14-5-7-18(25)21(8-14)28-2)31-20(12-17)15-9-19(26)23(27)22(10-15)29-3/h5,7-10,16-17,20,25-27H,4,6,11-12H2,1-3H3
InChIKeyPCHXAHPLKORHMW-UHFFFAOYSA-N
XLogP3.61
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 [2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate?
The IUPAC name of [2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate (CID 131751038) is [2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate.
What is the SMILES notation for [2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate?
The canonical SMILES for [2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate is COc1cc(CCC2CC(OC(C)=O)CC(c3cc(O)c(O)c(OC)c3)O2)ccc1O.
What is the InChIKey of [2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate?
The InChIKey is PCHXAHPLKORHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O8/c1-13(24)30-17-11-16(6-4-14-5-7-18(25)21(8-14)28-2)31-20(12-17)15-9-19(26)23(27)22(10-15)29-3/h5,7-10,16-17,20,25-27H,4,6,11-12H2,1-3H3.
What are the key properties of [2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate?
[2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate has a molecular weight of 432.47 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate is sourced from PubChem (CID 131751038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).