[5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate

C39H34O8 — CID 123417894

IUPAC[5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate
SMILESO=C(OC1C(Oc2ccc(-c3ccccc3)cc2)OC(COCc2ccccc2)C(O)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C39H34O8/c40-34-33(26-43-25-27-13-5-1-6-14-27)45-39(44-32-23-21-29(22-24-32)28-15-7-2-8-16-28)36(47-38(42)31-19-11-4-12-20-31)35(34)46-37(41)30-17-9-3-10-18-30/h1-24,33-36,39-40H,25-26H2
InChIKeyBBPSZWPPOZPGRA-UHFFFAOYSA-N
MW630.69 g/mol
LogP6.49
Rot. Bonds11

About [5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate

[5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate (PubChem CID 123417894) has the molecular formula C39H34O8 and a molecular weight of 630.69 g/mol. Its IUPAC name is [5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate.

Molecular Properties

Compound Name[5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate
PubChem CID123417894
Molecular FormulaC39H34O8
Molecular Weight630.69 g/mol
Exact Mass630.23
IUPAC Name[5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate
SMILESO=C(OC1C(Oc2ccc(-c3ccccc3)cc2)OC(COCc2ccccc2)C(O)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C39H34O8/c40-34-33(26-43-25-27-13-5-1-6-14-27)45-39(44-32-23-21-29(22-24-32)28-15-7-2-8-16-28)36(47-38(42)31-19-11-4-12-20-31)35(34)46-37(41)30-17-9-3-10-18-30/h1-24,33-36,39-40H,25-26H2
InChIKeyBBPSZWPPOZPGRA-UHFFFAOYSA-N
XLogP6.49
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.69
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3R,4S,5R,6R)-3-acetyloxy-2-(4-acetyloxyphenoxy)-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 134277145
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 102191021
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
CID 11296334
[2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 134277184
[(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 175255081
[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 171122808
[(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101468827
(3R,6R)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 138967093
[(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101103261
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 141003248
[(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
CID 177482281
[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893

Frequently Asked Questions

What is the IUPAC name of [5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate?
The IUPAC name of [5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate (CID 123417894) is [5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate.
What is the SMILES notation for [5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate?
The canonical SMILES for [5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate is O=C(OC1C(Oc2ccc(-c3ccccc3)cc2)OC(COCc2ccccc2)C(O)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate?
The InChIKey is BBPSZWPPOZPGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34O8/c40-34-33(26-43-25-27-13-5-1-6-14-27)45-39(44-32-23-21-29(22-24-32)28-15-7-2-8-16-28)36(47-38(42)31-19-11-4-12-20-31)35(34)46-37(41)30-17-9-3-10-18-30/h1-24,33-36,39-40H,25-26H2.
What are the key properties of [5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate?
[5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate has a molecular weight of 630.69 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate is sourced from PubChem (CID 123417894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).