[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate

C28H30O8 — CID 171122808

IUPAC[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
SMILESCOc1ccc(COCC2OC(O)C(OC(=O)c3ccccc3)C(OCc3ccccc3)C2O)cc1
InChIInChI=1S/C28H30O8/c1-32-22-14-12-20(13-15-22)16-33-18-23-24(29)25(34-17-19-8-4-2-5-9-19)26(28(31)35-23)36-27(30)21-10-6-3-7-11-21/h2-15,23-26,28-29,31H,16-18H2,1H3
InChIKeyJJHYDGHCUCZFFO-UHFFFAOYSA-N
MW494.54 g/mol
LogP3.10
Rot. Bonds10

About [2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate

[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 171122808) has the molecular formula C28H30O8 and a molecular weight of 494.54 g/mol. Its IUPAC name is [2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
PubChem CID171122808
Molecular FormulaC28H30O8
Molecular Weight494.54 g/mol
Exact Mass494.19
IUPAC Name[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
SMILESCOc1ccc(COCC2OC(O)C(OC(=O)c3ccccc3)C(OCc3ccccc3)C2O)cc1
InChIInChI=1S/C28H30O8/c1-32-22-14-12-20(13-15-22)16-33-18-23-24(29)25(34-17-19-8-4-2-5-9-19)26(28(31)35-23)36-27(30)21-10-6-3-7-11-21/h2-15,23-26,28-29,31H,16-18H2,1H3
InChIKeyJJHYDGHCUCZFFO-UHFFFAOYSA-N
XLogP3.10
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 102191021
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate
CID 171123191
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[(4-methoxyphenyl)methoxymethyl]-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 171126488
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 171121872
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
[(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate
CID 171123801
[(3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-3-yl] benzoate
CID 10718315
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
(3R,6R)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 138967093
[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893
[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
CID 10101963
(3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol
CID 10814024

Frequently Asked Questions

What is the IUPAC name of [2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate (CID 171122808) is [2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate is COc1ccc(COCC2OC(O)C(OC(=O)c3ccccc3)C(OCc3ccccc3)C2O)cc1.
What is the InChIKey of [2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is JJHYDGHCUCZFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O8/c1-32-22-14-12-20(13-15-22)16-33-18-23-24(29)25(34-17-19-8-4-2-5-9-19)26(28(31)35-23)36-27(30)21-10-6-3-7-11-21/h2-15,23-26,28-29,31H,16-18H2,1H3.
What are the key properties of [2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate?
[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 494.54 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 171122808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).