[(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate

C33H28O8 — CID 161447624

IUPAC[(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate
SMILESCO[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C33H28O8/c1-37-27-26(22-14-6-2-7-15-22)40-33(41-32(36)25-20-12-5-13-21-25)29(39-31(35)24-18-10-4-11-19-24)28(27)38-30(34)23-16-8-3-9-17-23/h2-21,26-29,33H,1H3/t26-,27+,28-,29-,33?/m1/s1
InChIKeyYYRPXTSPFKEBGD-XUZKQBHQSA-N
MW552.58 g/mol
LogP5.41
Rot. Bonds8

About [(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate

[(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate (PubChem CID 161447624) has the molecular formula C33H28O8 and a molecular weight of 552.58 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate
PubChem CID161447624
Molecular FormulaC33H28O8
Molecular Weight552.58 g/mol
Exact Mass552.18
IUPAC Name[(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate
SMILESCO[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C33H28O8/c1-37-27-26(22-14-6-2-7-15-22)40-33(41-32(36)25-20-12-5-13-21-25)29(39-31(35)24-18-10-4-11-19-24)28(27)38-30(34)23-16-8-3-9-17-23/h2-21,26-29,33H,1H3/t26-,27+,28-,29-,33?/m1/s1
InChIKeyYYRPXTSPFKEBGD-XUZKQBHQSA-N
XLogP5.41
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate with MolForge

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Related Compounds

[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate
CID 135046318
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(2S,3R,4S,5R,6S)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162898
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate?
The IUPAC name of [(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate (CID 161447624) is [(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate.
What is the SMILES notation for [(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate?
The canonical SMILES for [(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate is CO[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O[C@@H]1c1ccccc1.
What is the InChIKey of [(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate?
The InChIKey is YYRPXTSPFKEBGD-XUZKQBHQSA-N. The full InChI is InChI=1S/C33H28O8/c1-37-27-26(22-14-6-2-7-15-22)40-33(41-32(36)25-20-12-5-13-21-25)29(39-31(35)24-18-10-4-11-19-24)28(27)38-30(34)23-16-8-3-9-17-23/h2-21,26-29,33H,1H3/t26-,27+,28-,29-,33?/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate?
[(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate has a molecular weight of 552.58 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate is sourced from PubChem (CID 161447624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).