[4-[4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate

C33H32O7 — CID 142291509

IUPAC[4-[4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate
SMILESO=C(Oc1ccc(OC2CC(O)C(OCc3ccccc3)C(COCc3ccccc3)O2)cc1)c1ccccc1
InChIInChI=1S/C33H32O7/c34-29-20-31(38-27-16-18-28(19-17-27)39-33(35)26-14-8-3-9-15-26)40-30(23-36-21-24-10-4-1-5-11-24)32(29)37-22-25-12-6-2-7-13-25/h1-19,29-32,34H,20-23H2
InChIKeyWFQAXAUBQCKRNG-UHFFFAOYSA-N
MW540.61 g/mol
LogP5.56
Rot. Bonds11

About [4-[4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate

[4-[4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate (PubChem CID 142291509) has the molecular formula C33H32O7 and a molecular weight of 540.61 g/mol. Its IUPAC name is [4-[4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate
PubChem CID142291509
Molecular FormulaC33H32O7
Molecular Weight540.61 g/mol
Exact Mass540.21
IUPAC Name[4-[4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate
SMILESO=C(Oc1ccc(OC2CC(O)C(OCc3ccccc3)C(COCc3ccccc3)O2)cc1)c1ccccc1
InChIInChI=1S/C33H32O7/c34-29-20-31(38-27-16-18-28(19-17-27)39-33(35)26-14-8-3-9-15-26)40-30(23-36-21-24-10-4-1-5-11-24)32(29)37-22-25-12-6-2-7-13-25/h1-19,29-32,34H,20-23H2
InChIKeyWFQAXAUBQCKRNG-UHFFFAOYSA-N
XLogP5.56
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;[4-[4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate
CID 142291511
(4R,6S)-6-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 126612116
6-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-ol
CID 137482941
[2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 134277184
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 16748763
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 102191021
phenyl-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone
CID 146165841
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787

Frequently Asked Questions

What is the IUPAC name of [4-[4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate?
The IUPAC name of [4-[4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate (CID 142291509) is [4-[4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate.
What is the SMILES notation for [4-[4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate?
The canonical SMILES for [4-[4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate is O=C(Oc1ccc(OC2CC(O)C(OCc3ccccc3)C(COCc3ccccc3)O2)cc1)c1ccccc1.
What is the InChIKey of [4-[4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate?
The InChIKey is WFQAXAUBQCKRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O7/c34-29-20-31(38-27-16-18-28(19-17-27)39-33(35)26-14-8-3-9-15-26)40-30(23-36-21-24-10-4-1-5-11-24)32(29)37-22-25-12-6-2-7-13-25/h1-19,29-32,34H,20-23H2.
What are the key properties of [4-[4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate?
[4-[4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate has a molecular weight of 540.61 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate is sourced from PubChem (CID 142291509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).