methyl 4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]butanoate

C17H24O7 — CID 123453865

IUPACmethyl 4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(C2OC(CO)CC(O)C2O)cc1
InChIInChI=1S/C17H24O7/c1-22-15(20)3-2-8-23-12-6-4-11(5-7-12)17-16(21)14(19)9-13(10-18)24-17/h4-7,13-14,16-19,21H,2-3,8-10H2,1H3
InChIKeyLQIPEHKIZXNKFX-UHFFFAOYSA-N
MW340.37 g/mol
LogP0.56
Rot. Bonds7

About methyl 4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]butanoate

methyl 4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]butanoate (PubChem CID 123453865) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is methyl 4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]butanoate
PubChem CID123453865
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Namemethyl 4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(C2OC(CO)CC(O)C2O)cc1
InChIInChI=1S/C17H24O7/c1-22-15(20)3-2-8-23-12-6-4-11(5-7-12)17-16(21)14(19)9-13(10-18)24-17/h4-7,13-14,16-19,21H,2-3,8-10H2,1H3
InChIKeyLQIPEHKIZXNKFX-UHFFFAOYSA-N
XLogP0.56
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]butanoate (CID 123453865) is methyl 4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]butanoate is COC(=O)CCCOc1ccc(C2OC(CO)CC(O)C2O)cc1.
What is the InChIKey of methyl 4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]butanoate?
The InChIKey is LQIPEHKIZXNKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O7/c1-22-15(20)3-2-8-23-12-6-4-11(5-7-12)17-16(21)14(19)9-13(10-18)24-17/h4-7,13-14,16-19,21H,2-3,8-10H2,1H3.
What are the key properties of methyl 4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]butanoate?
methyl 4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]butanoate has a molecular weight of 340.37 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]butanoate is sourced from PubChem (CID 123453865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).