oxan-3-yl 3,5-dihydroxy-4-phenylmethoxybenzoate

C19H20O6 — CID 159341467

IUPACoxan-3-yl 3,5-dihydroxy-4-phenylmethoxybenzoate
SMILESO=C(OC1CCCOC1)c1cc(O)c(OCc2ccccc2)c(O)c1
InChIInChI=1S/C19H20O6/c20-16-9-14(19(22)25-15-7-4-8-23-12-15)10-17(21)18(16)24-11-13-5-2-1-3-6-13/h1-3,5-6,9-10,15,20-21H,4,7-8,11-12H2
InChIKeyLGERAWNOFGRYGX-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.01
Rot. Bonds5

About oxan-3-yl 3,5-dihydroxy-4-phenylmethoxybenzoate

oxan-3-yl 3,5-dihydroxy-4-phenylmethoxybenzoate (PubChem CID 159341467) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is oxan-3-yl 3,5-dihydroxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Nameoxan-3-yl 3,5-dihydroxy-4-phenylmethoxybenzoate
PubChem CID159341467
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Nameoxan-3-yl 3,5-dihydroxy-4-phenylmethoxybenzoate
SMILESO=C(OC1CCCOC1)c1cc(O)c(OCc2ccccc2)c(O)c1
InChIInChI=1S/C19H20O6/c20-16-9-14(19(22)25-15-7-4-8-23-12-15)10-17(21)18(16)24-11-13-5-2-1-3-6-13/h1-3,5-6,9-10,15,20-21H,4,7-8,11-12H2
InChIKeyLGERAWNOFGRYGX-UHFFFAOYSA-N
XLogP3.01
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate
CID 140617297
propyl 3,5-dihydroxy-4-phenylmethoxybenzoate
CID 50923904
3-[3-(4-phenylmethoxyphenyl)propoxy]oxane
CID 57004951
[3-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-4,5-bis(phenylmethoxy)-6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-2-yl]methyl 3,5-dihydroxy-4-phenylmethoxybenzoate
CID 118873141
[3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 58512760
[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-6-phenylsulfanyloxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate
CID 102360041
1-(oxan-3-yl)-2-phenylmethoxyethanone
CID 131141063
3-[3,5-dihydroxy-4-[[2-(hydroxymethyl)phenyl]methoxy]benzoyl]oxypropyl 3,5-dihydroxy-4-phenylmethoxybenzoate
CID 132556355
2-phenylmethoxybenzene-1,3-diol
CID 15652625
2-(oxolan-3-yloxy)-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 139007932
[(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 67078564
N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine
CID 119124540

Frequently Asked Questions

What is the IUPAC name of oxan-3-yl 3,5-dihydroxy-4-phenylmethoxybenzoate?
The IUPAC name of oxan-3-yl 3,5-dihydroxy-4-phenylmethoxybenzoate (CID 159341467) is oxan-3-yl 3,5-dihydroxy-4-phenylmethoxybenzoate.
What is the SMILES notation for oxan-3-yl 3,5-dihydroxy-4-phenylmethoxybenzoate?
The canonical SMILES for oxan-3-yl 3,5-dihydroxy-4-phenylmethoxybenzoate is O=C(OC1CCCOC1)c1cc(O)c(OCc2ccccc2)c(O)c1.
What is the InChIKey of oxan-3-yl 3,5-dihydroxy-4-phenylmethoxybenzoate?
The InChIKey is LGERAWNOFGRYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c20-16-9-14(19(22)25-15-7-4-8-23-12-15)10-17(21)18(16)24-11-13-5-2-1-3-6-13/h1-3,5-6,9-10,15,20-21H,4,7-8,11-12H2.
What are the key properties of oxan-3-yl 3,5-dihydroxy-4-phenylmethoxybenzoate?
oxan-3-yl 3,5-dihydroxy-4-phenylmethoxybenzoate has a molecular weight of 344.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-3-yl 3,5-dihydroxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 159341467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).