[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

C76H66O18 — CID 118873141

IUPAC[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
SMILESO=C(OCC1OC(OC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)C(OCc2ccccc2)C(OCc2ccccc2)C1OC(=O)c1cc(O)c(OCc2ccccc2)c(O)c1)c1cc(O)c(OCc2ccccc2)c(O)c1
InChIInChI=1S/C76H66O18/c77-60-36-57(37-61(78)67(60)86-44-52-26-12-3-13-27-52)73(81)91-49-66-70(93-74(82)58-38-62(79)68(63(80)39-58)87-45-53-28-14-4-15-29-53)71(89-47-55-32-18-6-19-33-55)72(90-48-56-34-20-7-21-35-56)76(92-66)94-75(83)59-40-64(84-42-50-22-8-1-9-23-50)69(88-46-54-30-16-5-17-31-54)65(41-59)85-43-51-24-10-2-11-25-51/h1-41,66,70-72,76-80H,42-49H2
InChIKeyXIWBKRFHGXFHSS-UHFFFAOYSA-N
MW1267.35 g/mol
LogP13.54
Rot. Bonds28

About [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

[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 (PubChem CID 118873141) has the molecular formula C76H66O18 and a molecular weight of 1267.35 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118873141
Molecular FormulaC76H66O18
Molecular Weight1267.35 g/mol
Exact Mass1266.42
IUPAC Name[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
SMILESO=C(OCC1OC(OC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)C(OCc2ccccc2)C(OCc2ccccc2)C1OC(=O)c1cc(O)c(OCc2ccccc2)c(O)c1)c1cc(O)c(OCc2ccccc2)c(O)c1
InChIInChI=1S/C76H66O18/c77-60-36-57(37-61(78)67(60)86-44-52-26-12-3-13-27-52)73(81)91-49-66-70(93-74(82)58-38-62(79)68(63(80)39-58)87-45-53-28-14-4-15-29-53)71(89-47-55-32-18-6-19-33-55)72(90-48-56-34-20-7-21-35-56)76(92-66)94-75(83)59-40-64(84-42-50-22-8-1-9-23-50)69(88-46-54-30-16-5-17-31-54)65(41-59)85-43-51-24-10-2-11-25-51/h1-41,66,70-72,76-80H,42-49H2
InChIKeyXIWBKRFHGXFHSS-UHFFFAOYSA-N
XLogP13.54
TPSA233.66 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.35
LogP ≤ 513.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[(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
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 18709973
[(6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163901118
[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 162366981
[(2R,3S,4S,5R,6R)-3-benzoyloxy-6-bis(phenylmethoxy)phosphanyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101202495
[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101078946
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101204775
[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-4,5,6-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-3-[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxyoxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
CID 160900281
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 122396033

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(OCC1OC(OC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)C(OCc2ccccc2)C(OCc2ccccc2)C1OC(=O)c1cc(O)c(OCc2ccccc2)c(O)c1)c1cc(O)c(OCc2ccccc2)c(O)c1.
What is the InChIKey of [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?
The InChIKey is XIWBKRFHGXFHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H66O18/c77-60-36-57(37-61(78)67(60)86-44-52-26-12-3-13-27-52)73(81)91-49-66-70(93-74(82)58-38-62(79)68(63(80)39-58)87-45-53-28-14-4-15-29-53)71(89-47-55-32-18-6-19-33-55)72(90-48-56-34-20-7-21-35-56)76(92-66)94-75(83)59-40-64(84-42-50-22-8-1-9-23-50)69(88-46-54-30-16-5-17-31-54)65(41-59)85-43-51-24-10-2-11-25-51/h1-41,66,70-72,76-80H,42-49H2.
What are the key properties of [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?
[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 has a molecular weight of 1267.35 g/mol, XLogP of 13.54, 28 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118873141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).