4,5-bis(phenylmethoxy)-6-[(3-phenylmethoxyphenyl)methoxymethyl]oxan-2-one

C34H34O6 — CID 142349340

IUPAC4,5-bis(phenylmethoxy)-6-[(3-phenylmethoxyphenyl)methoxymethyl]oxan-2-one
SMILESO=C1CC(OCc2ccccc2)C(OCc2ccccc2)C(COCc2cccc(OCc3ccccc3)c2)O1
InChIInChI=1S/C34H34O6/c35-33-20-31(38-23-27-13-6-2-7-14-27)34(39-24-28-15-8-3-9-16-28)32(40-33)25-36-21-29-17-10-18-30(19-29)37-22-26-11-4-1-5-12-26/h1-19,31-32,34H,20-25H2
InChIKeyUBZJQJUIRIOENU-UHFFFAOYSA-N
MW538.64 g/mol
LogP6.27
Rot. Bonds13

About 4,5-bis(phenylmethoxy)-6-[(3-phenylmethoxyphenyl)methoxymethyl]oxan-2-one

4,5-bis(phenylmethoxy)-6-[(3-phenylmethoxyphenyl)methoxymethyl]oxan-2-one (PubChem CID 142349340) has the molecular formula C34H34O6 and a molecular weight of 538.64 g/mol. Its IUPAC name is 4,5-bis(phenylmethoxy)-6-[(3-phenylmethoxyphenyl)methoxymethyl]oxan-2-one.

Molecular Properties

Compound Name4,5-bis(phenylmethoxy)-6-[(3-phenylmethoxyphenyl)methoxymethyl]oxan-2-one
PubChem CID142349340
Molecular FormulaC34H34O6
Molecular Weight538.64 g/mol
Exact Mass538.24
IUPAC Name4,5-bis(phenylmethoxy)-6-[(3-phenylmethoxyphenyl)methoxymethyl]oxan-2-one
SMILESO=C1CC(OCc2ccccc2)C(OCc2ccccc2)C(COCc2cccc(OCc3ccccc3)c2)O1
InChIInChI=1S/C34H34O6/c35-33-20-31(38-23-27-13-6-2-7-14-27)34(39-24-28-15-8-3-9-16-28)32(40-33)25-36-21-29-17-10-18-30(19-29)37-22-26-11-4-1-5-12-26/h1-19,31-32,34H,20-25H2
InChIKeyUBZJQJUIRIOENU-UHFFFAOYSA-N
XLogP6.27
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
(4R,5S,6R)-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-one
CID 10724297
(2R,3S,4R)-6-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 53391581
[(2R,3R,4R)-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 102121862
(2S,3S,4R,5R)-2-[2,4-bis(phenylmethoxy)phenyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 10604679
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 16688925
benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 171558653
(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520
5-phenylmethoxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 14002041

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(phenylmethoxy)-6-[(3-phenylmethoxyphenyl)methoxymethyl]oxan-2-one?
The IUPAC name of 4,5-bis(phenylmethoxy)-6-[(3-phenylmethoxyphenyl)methoxymethyl]oxan-2-one (CID 142349340) is 4,5-bis(phenylmethoxy)-6-[(3-phenylmethoxyphenyl)methoxymethyl]oxan-2-one.
What is the SMILES notation for 4,5-bis(phenylmethoxy)-6-[(3-phenylmethoxyphenyl)methoxymethyl]oxan-2-one?
The canonical SMILES for 4,5-bis(phenylmethoxy)-6-[(3-phenylmethoxyphenyl)methoxymethyl]oxan-2-one is O=C1CC(OCc2ccccc2)C(OCc2ccccc2)C(COCc2cccc(OCc3ccccc3)c2)O1.
What is the InChIKey of 4,5-bis(phenylmethoxy)-6-[(3-phenylmethoxyphenyl)methoxymethyl]oxan-2-one?
The InChIKey is UBZJQJUIRIOENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O6/c35-33-20-31(38-23-27-13-6-2-7-14-27)34(39-24-28-15-8-3-9-16-28)32(40-33)25-36-21-29-17-10-18-30(19-29)37-22-26-11-4-1-5-12-26/h1-19,31-32,34H,20-25H2.
What are the key properties of 4,5-bis(phenylmethoxy)-6-[(3-phenylmethoxyphenyl)methoxymethyl]oxan-2-one?
4,5-bis(phenylmethoxy)-6-[(3-phenylmethoxyphenyl)methoxymethyl]oxan-2-one has a molecular weight of 538.64 g/mol, XLogP of 6.27, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(phenylmethoxy)-6-[(3-phenylmethoxyphenyl)methoxymethyl]oxan-2-one is sourced from PubChem (CID 142349340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).