2-[2-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]oxane-3,4,5-triol

C18H28O8 — CID 123561847

IUPAC2-[2-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]oxane-3,4,5-triol
SMILESCOc1cc(CCC(O)CC2OCC(O)C(O)C2O)cc(OC)c1OC
InChIInChI=1S/C18H28O8/c1-23-14-6-10(7-15(24-2)18(14)25-3)4-5-11(19)8-13-17(22)16(21)12(20)9-26-13/h6-7,11-13,16-17,19-22H,4-5,8-9H2,1-3H3
InChIKeyMBTGLLJVXMWRNZ-UHFFFAOYSA-N
MW372.41 g/mol
LogP-0.12
Rot. Bonds8

About 2-[2-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]oxane-3,4,5-triol

2-[2-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]oxane-3,4,5-triol (PubChem CID 123561847) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is 2-[2-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]oxane-3,4,5-triol
PubChem CID123561847
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Name2-[2-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]oxane-3,4,5-triol
SMILESCOc1cc(CCC(O)CC2OCC(O)C(O)C2O)cc(OC)c1OC
InChIInChI=1S/C18H28O8/c1-23-14-6-10(7-15(24-2)18(14)25-3)4-5-11(19)8-13-17(22)16(21)12(20)9-26-13/h6-7,11-13,16-17,19-22H,4-5,8-9H2,1-3H3
InChIKeyMBTGLLJVXMWRNZ-UHFFFAOYSA-N
XLogP-0.12
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]oxane-3,4,5-triol?
The IUPAC name of 2-[2-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]oxane-3,4,5-triol (CID 123561847) is 2-[2-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]oxane-3,4,5-triol?
The canonical SMILES for 2-[2-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]oxane-3,4,5-triol is COc1cc(CCC(O)CC2OCC(O)C(O)C2O)cc(OC)c1OC.
What is the InChIKey of 2-[2-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]oxane-3,4,5-triol?
The InChIKey is MBTGLLJVXMWRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O8/c1-23-14-6-10(7-15(24-2)18(14)25-3)4-5-11(19)8-13-17(22)16(21)12(20)9-26-13/h6-7,11-13,16-17,19-22H,4-5,8-9H2,1-3H3.
What are the key properties of 2-[2-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]oxane-3,4,5-triol?
2-[2-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]oxane-3,4,5-triol has a molecular weight of 372.41 g/mol, XLogP of -0.12, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]oxane-3,4,5-triol is sourced from PubChem (CID 123561847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).