2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C16H24O8 — CID 45360332

IUPAC2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(C(O)C(C)OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C16H24O8/c1-8(12(18)9-3-5-10(22-2)6-4-9)23-16-15(21)14(20)13(19)11(7-17)24-16/h3-6,8,11-21H,7H2,1-2H3
InChIKeyJYWSARFDLXXOHT-UHFFFAOYSA-N
MW344.36 g/mol
LogP-1.07
Rot. Bonds6

About 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 45360332) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID45360332
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(C(O)C(C)OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C16H24O8/c1-8(12(18)9-3-5-10(22-2)6-4-9)23-16-15(21)14(20)13(19)11(7-17)24-16/h3-6,8,11-21H,7H2,1-2H3
InChIKeyJYWSARFDLXXOHT-UHFFFAOYSA-N
XLogP-1.07
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 5-1.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 45360332) is 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc(C(O)C(C)OC2OC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JYWSARFDLXXOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O8/c1-8(12(18)9-3-5-10(22-2)6-4-9)23-16-15(21)14(20)13(19)11(7-17)24-16/h3-6,8,11-21H,7H2,1-2H3.
What are the key properties of 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 344.36 g/mol, XLogP of -1.07, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 45360332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).