[6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate

C47H42O11 — CID 140617297

IUPAC[6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate
SMILESO=C(OC1CCC(OC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)OC1)c1cc(O)c(OCc2ccccc2)c(O)c1
InChIInChI=1S/C47H42O11/c48-39-23-36(24-40(49)44(39)55-29-34-17-9-3-10-18-34)46(50)57-38-21-22-43(54-31-38)58-47(51)37-25-41(52-27-32-13-5-1-6-14-32)45(56-30-35-19-11-4-12-20-35)42(26-37)53-28-33-15-7-2-8-16-33/h1-20,23-26,38,43,48-49H,21-22,27-31H2
InChIKeyIDPKAMWOGPFIBQ-UHFFFAOYSA-N
MW782.84 g/mol
LogP8.93
Rot. Bonds16

About [6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate

[6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate (PubChem CID 140617297) has the molecular formula C47H42O11 and a molecular weight of 782.84 g/mol. Its IUPAC name is [6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate
PubChem CID140617297
Molecular FormulaC47H42O11
Molecular Weight782.84 g/mol
Exact Mass782.27
IUPAC Name[6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate
SMILESO=C(OC1CCC(OC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)OC1)c1cc(O)c(OCc2ccccc2)c(O)c1
InChIInChI=1S/C47H42O11/c48-39-23-36(24-40(49)44(39)55-29-34-17-9-3-10-18-34)46(50)57-38-21-22-43(54-31-38)58-47(51)37-25-41(52-27-32-13-5-1-6-14-32)45(56-30-35-19-11-4-12-20-35)42(26-37)53-28-33-15-7-2-8-16-33/h1-20,23-26,38,43,48-49H,21-22,27-31H2
InChIKeyIDPKAMWOGPFIBQ-UHFFFAOYSA-N
XLogP8.93
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.84
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

oxan-3-yl 3,5-dihydroxy-4-phenylmethoxybenzoate
CID 159341467
[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
[(5R)-5-phenylmethoxyoxan-2-yl] acetate
CID 102211258
[(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 67078564
propyl 3,5-dihydroxy-4-phenylmethoxybenzoate
CID 50923904
[(3S,4S,6S)-6-acetyloxy-3,4,5-tris[[3,4,5-tris(phenylmethoxy)benzoyl]oxy]oxan-2-yl]methyl 3,4,5-tris(phenylmethoxy)benzoate
CID 59685915
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 3,4,5-tris(phenylmethoxy)benzoate
CID 102310963
2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one;2,2-dimethyl-1-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-one
CID 158298213
(2S,5S)-2-(1-phenylethenoxy)-5-phenylmethoxyoxane
CID 102030081
[(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
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
methyl 3,5-bis[(3,4-dimethyl-5-phenylmethoxyphenyl)methoxy]-4-[(3,4,5-trimethylphenyl)methoxy]benzoate
CID 90391979

Frequently Asked Questions

What is the IUPAC name of [6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate?
The IUPAC name of [6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate (CID 140617297) is [6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate.
What is the SMILES notation for [6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate?
The canonical SMILES for [6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate is O=C(OC1CCC(OC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)OC1)c1cc(O)c(OCc2ccccc2)c(O)c1.
What is the InChIKey of [6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate?
The InChIKey is IDPKAMWOGPFIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42O11/c48-39-23-36(24-40(49)44(39)55-29-34-17-9-3-10-18-34)46(50)57-38-21-22-43(54-31-38)58-47(51)37-25-41(52-27-32-13-5-1-6-14-32)45(56-30-35-19-11-4-12-20-35)42(26-37)53-28-33-15-7-2-8-16-33/h1-20,23-26,38,43,48-49H,21-22,27-31H2.
What are the key properties of [6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate?
[6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate has a molecular weight of 782.84 g/mol, XLogP of 8.93, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 140617297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).