[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate

C33H28O8 — CID 45050684

IUPAC[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@H](OCc2ccccc2)OC[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28O8/c34-30(24-15-7-2-8-16-24)39-27-22-38-33(37-21-23-13-5-1-6-14-23)29(41-32(36)26-19-11-4-12-20-26)28(27)40-31(35)25-17-9-3-10-18-25/h1-20,27-29,33H,21-22H2/t27-,28-,29-,33-/m1/s1
InChIKeyAZKSRSMFYUUXHN-OZLMZZSTSA-N
MW552.58 g/mol
LogP5.24
Rot. Bonds9

About [(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate

[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 45050684) has the molecular formula C33H28O8 and a molecular weight of 552.58 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
PubChem CID45050684
Molecular FormulaC33H28O8
Molecular Weight552.58 g/mol
Exact Mass552.18
IUPAC Name[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@H](OCc2ccccc2)OC[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28O8/c34-30(24-15-7-2-8-16-24)39-27-22-38-33(37-21-23-13-5-1-6-14-23)29(41-32(36)26-19-11-4-12-20-26)28(27)40-31(35)25-17-9-3-10-18-25/h1-20,27-29,33H,21-22H2/t27-,28-,29-,33-/m1/s1
InChIKeyAZKSRSMFYUUXHN-OZLMZZSTSA-N
XLogP5.24
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 102458437
[3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate
CID 163035565
[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
CID 163022337
[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
CID 141162171
[(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate
CID 154033714
[(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate
CID 10509650
[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
CID 123161698
[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(hydroxymethyl)benzoate
CID 58151002
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(2-phenylmethoxyethoxy)oxan-3-yl] acetate
CID 10960569
[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168602
[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate
CID 10557529

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate (CID 45050684) is [(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate is O=C(O[C@H]1[C@H](OCc2ccccc2)OC[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is AZKSRSMFYUUXHN-OZLMZZSTSA-N. The full InChI is InChI=1S/C33H28O8/c34-30(24-15-7-2-8-16-24)39-27-22-38-33(37-21-23-13-5-1-6-14-23)29(41-32(36)26-19-11-4-12-20-26)28(27)40-31(35)25-17-9-3-10-18-25/h1-20,27-29,33H,21-22H2/t27-,28-,29-,33-/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate?
[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 552.58 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 45050684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).